Ca10Pr4Cu24O41
高熵材料 HEAMP-ID: mp-683950 · 空间群: Cccm (#66)
基础信息
化学式
Ca10Pr4Cu24O41
MP-ID
mp-683950
元素数
4
位点数
158
密度
5.1526
g/cm³
体积
2,027.42
ų
晶胞参数 a
8.5503
Å
晶胞参数 b
8.5503
Å
晶胞参数 c
27.9681
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.46
°
空间群
Cccm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.32 | 13.9841 | 3.6 | (0,0,2) |
| 10.90 | 8.1135 | 17.3 | (1,0,1) |
| 12.66 | 6.9920 | 16.0 | (0,0,4) |
| 13.78 | 6.4263 | 5.4 | (1,-1,0) |
| 14.12 | 6.2723 | 22.8 | (1,0,3) |
| 15.71 | 5.6401 | 3.5 | (1,1,0) |
| 16.95 | 5.2307 | 1.1 | (1,1,2) |
| 19.04 | 4.6614 | 3.9 | (0,0,6) |
| 20.23 | 4.3899 | 13.8 | (1,1,4) |
| 20.96 | 4.2390 | 2.1 | (2,0,0) |
| 22.43 | 3.9646 | 7.8 | (2,-1,1) |
| 23.05 | 3.8588 | 1.2 | (2,0,3) |
| 24.19 | 3.6799 | 12.2 | (2,-1,3) |
| 24.63 | 3.6142 | 4.2 | (1,0,7) |
| 24.78 | 3.5931 | 4.2 | (1,1,6) |
| 24.88 | 3.5791 | 2.9 | (2,1,1) |
| 25.48 | 3.4960 | 1.4 | (0,0,8) |
| 26.48 | 3.3655 | 6.6 | (2,1,3) |
| 27.76 | 3.2132 | 45.6 | (2,-2,0) |
| 30.07 | 2.9715 | 2.0 | (1,1,8) |
| 30.62 | 2.9196 | 4.4 | (2,-2,4) |
| 31.63 | 2.8286 | 100.0 | (2,-1,7) |
| 31.73 | 2.8201 | 12.1 | (2,2,0) |
| 31.83 | 2.8117 | 3.1 | (3,0,1) |
能量属性
形成能/原子
-1.85905
eV/atom
能量/原子
-6.16899
eV/atom
凸包距离
0.0653
eV/atom
未修正能量
-5.8124
eV/atom
体积/原子
12.83
ų
c/a 比
3.2710
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.7931
μB
磁有序
FiM
磁性位点数
20
磁化强度/体积
0.000390
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.519
元素家族
Metalloid-Nonmetal
溶质分数
0.481
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1150
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.2702
J/mol·K
Ω 参数
2.7692
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.937%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9724
越小混合越稳定
VEC
5.823
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.154
kJ/mol 且负值为放热混合
熵归一化
0.8043
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-683950
参考引用
The crystal structure and related material properties of Ca10Pr4Cu24O41 were obtained from the Materials Project database (MP-ID: mp-683950, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_Ca10Pr4Cu24O41
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55034315
_cell_length_b 8.55034301
_cell_length_c 27.96809868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.45560084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca10Pr4Cu24O41
_chemical_formula_sum 'Ca20 Pr8 Cu48 O82'
_cell_volume 2027.41551324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.37414987 0.13260455 0.71353558 1.0
Ca Ca1 1 0.14081462 0.37595620 0.50000000 1.0
Ca Ca2 1 0.37396012 0.12608040 0.56963911 1.0
Ca Ca3 1 0.85918538 0.62404380 0.50000000 1.0
Ca Ca4 1 0.12608040 0.37396012 0.93036089 1.0
Ca Ca5 1 0.86739545 0.62585013 0.21353558 1.0
Ca Ca6 1 0.37595620 0.14081462 0.00000000 1.0
Ca Ca7 1 0.37414987 0.13260455 0.28646442 1.0
Ca Ca8 1 0.62404380 0.85918538 0.00000000 1.0
Ca Ca9 1 0.62603988 0.87391960 0.43036089 1.0
Ca Ca10 1 0.62585013 0.86739545 0.28646442 1.0
Ca Ca11 1 0.87391960 0.62603988 0.93036089 1.0
Ca Ca12 1 0.62603988 0.87391960 0.56963911 1.0
Ca Ca13 1 0.12608040 0.37396012 0.06963911 1.0
Ca Ca14 1 0.13260455 0.37414987 0.21353558 1.0
Ca Ca15 1 0.86739545 0.62585013 0.78646442 1.0
Ca Ca16 1 0.62585013 0.86739545 0.71353558 1.0
Ca Ca17 1 0.37396012 0.12608040 0.43036089 1.0
Ca Ca18 1 0.87391960 0.62603988 0.06963911 1.0
Ca Ca19 1 0.13260455 0.37414987 0.78646442 1.0
Pr Pr20 1 0.13050535 0.36053576 0.35717657 1.0
Pr Pr21 1 0.36053576 0.13050535 0.85717657 1.0
Pr Pr22 1 0.86949465 0.63946424 0.35717657 1.0
Pr Pr23 1 0.63946424 0.86949465 0.14282343 1.0
Pr Pr24 1 0.36053576 0.13050535 0.14282343 1.0
Pr Pr25 1 0.63946424 0.86949465 0.85717657 1.0
Pr Pr26 1 0.86949465 0.63946424 0.64282343 1.0
Pr Pr27 1 0.13050535 0.36053576 0.64282343 1.0
Cu Cu28 1 0.66909179 0.16877636 0.21485821 1.0
Cu Cu29 1 0.66909179 0.16877636 0.78514179 1.0
Cu Cu30 1 0.50000000 0.50000000 0.90014400 1.0
Cu Cu31 1 0.67204856 0.16391733 0.50000000 1.0
Cu Cu32 1 0.50000000 0.50000000 0.79959298 1.0
Cu Cu33 1 0.32795144 0.83608267 0.50000000 1.0
Cu Cu34 1 0.00000000 0.00000000 0.54952874 1.0
Cu Cu35 1 0.16877636 0.66909179 0.28514179 1.0
Cu Cu36 1 0.00000000 0.00000000 0.84963145 1.0
Cu Cu37 1 0.83122364 0.33090821 0.28514179 1.0
Cu Cu38 1 0.00000000 0.00000000 0.65036855 1.0
Cu Cu39 1 0.16894716 0.66704950 0.57013656 1.0
Cu Cu40 1 0.33090821 0.83122364 0.21485821 1.0
Cu Cu41 1 0.50000000 0.50000000 0.70040702 1.0
Cu Cu42 1 0.83426026 0.33578603 0.85709204 1.0
Cu Cu43 1 0.83122364 0.33090821 0.71485821 1.0
Cu Cu44 1 0.50000000 0.50000000 0.59985600 1.0
Cu Cu45 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu46 1 0.00000000 0.00000000 0.15036855 1.0
Cu Cu47 1 0.83105284 0.33295050 0.42986344 1.0
Cu Cu48 1 0.50000000 0.50000000 0.09985600 1.0
Cu Cu49 1 0.33295050 0.83105284 0.07013656 1.0
Cu Cu50 1 0.66704950 0.16894716 0.92986344 1.0
Cu Cu51 1 0.33295050 0.83105284 0.92986344 1.0
Cu Cu52 1 0.33090821 0.83122364 0.78514179 1.0
Cu Cu53 1 0.16391733 0.67204856 0.00000000 1.0
Cu Cu54 1 0.66704950 0.16894716 0.07013656 1.0
Cu Cu55 1 0.00000000 0.00000000 0.34963145 1.0
Cu Cu56 1 0.16573974 0.66421397 0.85709204 1.0
Cu Cu57 1 0.50000000 0.50000000 0.29959298 1.0
Cu Cu58 1 0.83426026 0.33578603 0.14290796 1.0
Cu Cu59 1 0.33578603 0.83426026 0.64290796 1.0
Cu Cu60 1 0.50000000 0.50000000 0.20040702 1.0
Cu Cu61 1 0.00000000 0.00000000 0.45047126 1.0
Cu Cu62 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu63 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu64 1 0.66421397 0.16573974 0.35709204 1.0
Cu Cu65 1 0.50000000 0.50000000 0.40014400 1.0
Cu Cu66 1 0.16894716 0.66704950 0.42986344 1.0
Cu Cu67 1 0.66421397 0.16573974 0.64290796 1.0
Cu Cu68 1 0.83608267 0.32795144 0.00000000 1.0
Cu Cu69 1 0.16877636 0.66909179 0.71485821 1.0
Cu Cu70 1 0.83105284 0.33295050 0.57013656 1.0
Cu Cu71 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu72 1 0.00000000 0.00000000 0.95047126 1.0
Cu Cu73 1 0.33578603 0.83426026 0.35709204 1.0
Cu Cu74 1 0.00000000 0.00000000 0.04952874 1.0
Cu Cu75 1 0.16573974 0.66421397 0.14290796 1.0
O O76 1 0.33696650 0.84136303 0.28576467 1.0
O O77 1 0.33838134 0.82740277 0.14222472 1.0
O O78 1 0.36267797 0.40328042 0.15134103 1.0
O O79 1 0.33590609 0.83691937 0.42841006 1.0
O O80 1 0.50000000 0.00000000 0.64177044 1.0
O O81 1 0.15863697 0.66303350 0.78576467 1.0
O O82 1 0.66303350 0.15863697 0.71423533 1.0
O O83 1 0.89598084 0.85986429 0.30069702 1.0
O O84 1 0.16308063 0.66409391 0.07158994 1.0
O O85 1 0.10235130 0.13030610 0.00000000 1.0
O O86 1 0.50000000 0.00000000 0.35822956 1.0
O O87 1 0.66433333 0.15783689 0.00000000 1.0
O O88 1 0.11464206 0.12185183 0.59857659 1.0
O O89 1 0.40328042 0.36267797 0.65134103 1.0
O O90 1 0.66303350 0.15863697 0.28576467 1.0
O O91 1 0.00000000 0.50000000 0.70937748 1.0
O O92 1 0.16308063 0.66409391 0.92841006 1.0
O O93 1 0.61702459 0.61702459 0.75000000 1.0
O O94 1 0.33566667 0.84216311 0.00000000 1.0
O O95 1 0.00000000 0.50000000 0.29062252 1.0
O O96 1 0.39311635 0.37004302 0.95046048 1.0
O O97 1 0.37004302 0.39311635 0.54953952 1.0
O O98 1 0.87814817 0.88535794 0.09857659 1.0
O O99 1 0.88535794 0.87814817 0.40142341 1.0
O O100 1 0.85986429 0.89598084 0.80069702 1.0
O O101 1 0.38297541 0.38297541 0.75000000 1.0
O O102 1 0.83691937 0.33590609 0.92841006 1.0
O O103 1 0.50000000 0.00000000 0.79062252 1.0
O O104 1 0.00000000 0.50000000 0.42460671 1.0
O O105 1 0.17259723 0.66161866 0.64222472 1.0
O O106 1 0.12185183 0.11464206 0.90142341 1.0
O O107 1 0.84216311 0.33566667 0.50000000 1.0
O O108 1 0.50000000 0.00000000 0.50000000 1.0
O O109 1 0.59671958 0.63732203 0.34865897 1.0
O O110 1 0.83691937 0.33590609 0.07158994 1.0
O O111 1 0.85986429 0.89598084 0.19930298 1.0
O O112 1 0.17259723 0.66161866 0.35777528 1.0
O O113 1 0.66409391 0.16308063 0.42841006 1.0
O O114 1 0.00000000 0.50000000 0.85822956 1.0
O O115 1 0.00000000 0.50000000 0.14177044 1.0
O O116 1 0.39311635 0.37004302 0.04953952 1.0
O O117 1 0.33696650 0.84136303 0.71423533 1.0
O O118 1 0.84136303 0.33696650 0.78576467 1.0
O O119 1 0.66161866 0.17259723 0.14222472 1.0
O O120 1 0.12185183 0.11464206 0.09857659 1.0
O O121 1 0.00000000 0.50000000 0.57539329 1.0
O O122 1 0.84136303 0.33696650 0.21423533 1.0
O O123 1 0.88535794 0.87814817 0.59857659 1.0
O O124 1 0.60688365 0.62995698 0.95046048 1.0
O O125 1 0.15783689 0.66433333 0.50000000 1.0
O O126 1 0.60688365 0.62995698 0.04953952 1.0
O O127 1 0.63732203 0.59671958 0.15134103 1.0
O O128 1 0.89764870 0.86969390 0.00000000 1.0
O O129 1 0.37004302 0.39311635 0.45046048 1.0
O O130 1 0.13030610 0.10235130 0.50000000 1.0
O O131 1 0.00000000 0.50000000 0.00000000 1.0
O O132 1 0.40328042 0.36267797 0.34865897 1.0
O O133 1 0.50000000 0.00000000 0.92460671 1.0
O O134 1 0.33590609 0.83691937 0.57158994 1.0
O O135 1 0.87814817 0.88535794 0.90142341 1.0
O O136 1 0.10401916 0.14013571 0.69930298 1.0
O O137 1 0.59671958 0.63732203 0.65134103 1.0
O O138 1 0.50000000 0.00000000 0.20937748 1.0
O O139 1 0.33838134 0.82740277 0.85777528 1.0
O O140 1 0.66161866 0.17259723 0.85777528 1.0
O O141 1 0.11464206 0.12185183 0.40142341 1.0
O O142 1 0.14013571 0.10401916 0.80069702 1.0
O O143 1 0.15863697 0.66303350 0.21423533 1.0
O O144 1 0.89598084 0.85986429 0.69930298 1.0
O O145 1 0.38297541 0.38297541 0.25000000 1.0
O O146 1 0.63732203 0.59671958 0.84865897 1.0
O O147 1 0.82740277 0.33838134 0.64222472 1.0
O O148 1 0.36267797 0.40328042 0.84865897 1.0
O O149 1 0.86969390 0.89764870 0.50000000 1.0
O O150 1 0.50000000 0.00000000 0.07539329 1.0
O O151 1 0.14013571 0.10401916 0.19930298 1.0
O O152 1 0.10401916 0.14013571 0.30069702 1.0
O O153 1 0.61702459 0.61702459 0.25000000 1.0
O O154 1 0.62995698 0.60688365 0.54953952 1.0
O O155 1 0.66409391 0.16308063 0.57158994 1.0
O O156 1 0.62995698 0.60688365 0.45046048 1.0
O O157 1 0.82740277 0.33838134 0.35777528 1.0
