Ca9Pr11Mn20O60
高熵材料 HEAMP-ID: mp-532591 · 空间群: Pm (#6)
基础信息
化学式
Ca9Pr11Mn20O60
MP-ID
mp-532591
元素数
4
位点数
100
密度
5.7533
g/cm³
体积
1,145.67
ų
晶胞参数 a
5.4439
Å
晶胞参数 b
5.4765
Å
晶胞参数 c
38.4278
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.02
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 4.60 | 19.2139 | 5.5 | (0,0,2) |
| 9.21 | 9.6069 | 10.2 | (0,0,4) |
| 11.51 | 7.6856 | 17.2 | (0,0,5) |
| 13.83 | 6.4046 | 5.6 | (0,0,6) |
| 18.65 | 4.7578 | 5.0 | (0,1,4) |
| 18.74 | 4.7363 | 5.2 | (1,0,4) |
| 19.91 | 4.4600 | 10.9 | (0,1,5) |
| 19.99 | 4.4424 | 11.9 | (1,0,5) |
| 21.35 | 4.1623 | 4.2 | (0,1,6) |
| 21.42 | 4.1479 | 4.4 | (1,0,6) |
| 23.03 | 3.8617 | 3.8 | (1,-1,0) |
| 23.04 | 3.8602 | 3.6 | (1,1,0) |
| 23.15 | 3.8428 | 4.7 | (0,0,10) |
| 24.85 | 3.5830 | 2.7 | (1,-1,4) |
| 24.86 | 3.5818 | 2.6 | (1,1,4) |
| 25.82 | 3.4506 | 11.0 | (1,-1,5) |
| 25.83 | 3.4495 | 11.6 | (1,1,5) |
| 26.96 | 3.3070 | 3.0 | (1,-1,6) |
| 26.97 | 3.3061 | 2.8 | (1,1,6) |
| 32.70 | 2.7383 | 47.1 | (0,2,0) |
| 32.88 | 2.7239 | 100.0 | (1,-1,10) |
| 32.89 | 2.7234 | 99.4 | (1,1,10) |
| 32.91 | 2.7220 | 47.9 | (2,0,0) |
| 34.24 | 2.6189 | 1.1 | (2,0,4) |
能量属性
形成能/原子
-2.75855
eV/atom
能量/原子
-8.26774
eV/atom
凸包距离
0.0031
eV/atom
未修正能量
-7.5219
eV/atom
体积/原子
11.46
ų
c/a 比
7.0589
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
71.0013
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.061970
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
1.0879
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0448
J/mol·K
Ω 参数
12.8193
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.687%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0544
越小混合越稳定
VEC
4.310
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.402
kJ/mol 且负值为放热混合
熵归一化
0.7848
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-532591
参考引用
The crystal structure and related material properties of Ca9Pr11Mn20O60 were obtained from the Materials Project database (MP-ID: mp-532591, 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_Ca9Pr11Mn20O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44390710
_cell_length_b 5.47652610
_cell_length_c 38.42774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02231976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9Pr11Mn20O60
_chemical_formula_sum 'Ca9 Pr11 Mn20 O60'
_cell_volume 1145.67323896
_cell_formula_units_Z 1
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 0.49115000 0.46013000 0.34940700 1.0
Ca Ca1 1 0.49115000 0.46013000 0.15059300 1.0
Ca Ca2 1 0.51041400 0.53792300 0.65052700 1.0
Ca Ca3 1 0.51041400 0.53792300 0.84947300 1.0
Ca Ca4 1 0.99123400 0.03981600 0.25000000 1.0
Ca Ca5 1 0.99016500 0.03793000 0.05095300 1.0
Ca Ca6 1 0.98966800 0.03784000 0.65036100 1.0
Ca Ca7 1 0.99016500 0.03793000 0.44904700 1.0
Ca Ca8 1 0.98966800 0.03784000 0.84963900 1.0
Pr Pr9 1 0.00834400 0.96398500 0.15044800 1.0
Pr Pr10 1 0.00834400 0.96398500 0.34955200 1.0
Pr Pr11 1 0.00725300 0.96539400 0.55050400 1.0
Pr Pr12 1 0.00661800 0.96436500 0.75000000 1.0
Pr Pr13 1 0.00725300 0.96539400 0.94949600 1.0
Pr Pr14 1 0.49345000 0.46491600 0.55101900 1.0
Pr Pr15 1 0.49393500 0.46440200 0.75000000 1.0
Pr Pr16 1 0.49345000 0.46491600 0.94898100 1.0
Pr Pr17 1 0.50828400 0.53530200 0.05126800 1.0
Pr Pr18 1 0.50815300 0.53589500 0.25000000 1.0
Pr Pr19 1 0.50828400 0.53530200 0.44873200 1.0
Mn Mn20 1 0.50029600 0.00119300 0.10050700 1.0
Mn Mn21 1 0.50003800 0.00048600 0.00090500 1.0
Mn Mn22 1 0.50047500 0.00143400 0.29972900 1.0
Mn Mn23 1 0.50050200 0.99915100 0.60190400 1.0
Mn Mn24 1 0.50050200 0.99915100 0.89809600 1.0
Mn Mn25 1 0.50047500 0.00143400 0.20027100 1.0
Mn Mn26 1 0.50029600 0.00119300 0.39949300 1.0
Mn Mn27 1 0.50003800 0.00048600 0.49909500 1.0
Mn Mn28 1 0.50054900 0.99896000 0.69863800 1.0
Mn Mn29 1 0.50054900 0.99896000 0.80136200 1.0
Mn Mn30 1 0.00082600 0.49796500 0.10065000 1.0
Mn Mn31 1 0.99993700 0.49918800 0.00082100 1.0
Mn Mn32 1 0.00024200 0.49868400 0.20012900 1.0
Mn Mn33 1 0.00024200 0.49868400 0.29987100 1.0
Mn Mn34 1 0.00082600 0.49796500 0.39935000 1.0
Mn Mn35 1 0.99993700 0.49918800 0.49917900 1.0
Mn Mn36 1 0.99903800 0.49971200 0.60190300 1.0
Mn Mn37 1 0.99990000 0.49892500 0.69863600 1.0
Mn Mn38 1 0.99990000 0.49892500 0.80136400 1.0
Mn Mn39 1 0.99903800 0.49971200 0.89809700 1.0
O O40 1 0.07125400 0.48206200 0.05033800 1.0
O O41 1 0.07142100 0.48415300 0.25000000 1.0
O O42 1 0.07125400 0.48206200 0.44966200 1.0
O O43 1 0.07963100 0.47819700 0.65021400 1.0
O O44 1 0.07963100 0.47819700 0.84978600 1.0
O O45 1 0.21948100 0.21892500 0.19254300 1.0
O O46 1 0.22181700 0.22126300 0.59178900 1.0
O O47 1 0.21939500 0.21798700 0.39209100 1.0
O O48 1 0.22271100 0.22130500 0.79166200 1.0
O O49 1 0.22417800 0.22315800 0.99159300 1.0
O O50 1 0.21939500 0.21798700 0.10790900 1.0
O O51 1 0.21948100 0.21892500 0.30745700 1.0
O O52 1 0.22417800 0.22315800 0.50840700 1.0
O O53 1 0.22271100 0.22130500 0.70833800 1.0
O O54 1 0.22181700 0.22126300 0.90821100 1.0
O O55 1 0.28306200 0.71695500 0.19200800 1.0
O O56 1 0.28412400 0.71564400 0.10836200 1.0
O O57 1 0.28306200 0.71695500 0.30799200 1.0
O O58 1 0.28412400 0.71564400 0.39163800 1.0
O O59 1 0.27678300 0.72226500 0.59181900 1.0
O O60 1 0.28003500 0.71944600 0.50777600 1.0
O O61 1 0.27784900 0.72117800 0.70833100 1.0
O O62 1 0.27784900 0.72117800 0.79166900 1.0
O O63 1 0.27678300 0.72226500 0.90818100 1.0
O O64 1 0.28003500 0.71944600 0.99222400 1.0
O O65 1 0.42277500 0.98707600 0.05033400 1.0
O O66 1 0.42355500 0.98642900 0.25000000 1.0
O O67 1 0.42039900 0.97824300 0.65021900 1.0
O O68 1 0.42277500 0.98707600 0.44966600 1.0
O O69 1 0.42039900 0.97824300 0.84978100 1.0
O O70 1 0.57160900 0.01567200 0.15032500 1.0
O O71 1 0.57160900 0.01567200 0.34967500 1.0
O O72 1 0.56901200 0.00766000 0.55010500 1.0
O O73 1 0.56807900 0.00794100 0.75000000 1.0
O O74 1 0.56901200 0.00766000 0.94989500 1.0
O O75 1 0.72024300 0.28004800 0.09263500 1.0
O O76 1 0.71621500 0.28398400 0.00711400 1.0
O O77 1 0.71922400 0.28147300 0.29229300 1.0
O O78 1 0.71922400 0.28147300 0.20770700 1.0
O O79 1 0.71621500 0.28398400 0.49288600 1.0
O O80 1 0.71351700 0.28631900 0.60736400 1.0
O O81 1 0.72024300 0.28004800 0.40736500 1.0
O O82 1 0.71502600 0.28478400 0.69278000 1.0
O O83 1 0.71351700 0.28631900 0.89263600 1.0
O O84 1 0.71502600 0.28478400 0.80722000 1.0
O O85 1 0.78319800 0.78247500 0.09209900 1.0
O O86 1 0.78034000 0.78137300 0.49171500 1.0
O O87 1 0.78541900 0.78479900 0.69276800 1.0
O O88 1 0.78329300 0.78339200 0.29174000 1.0
O O89 1 0.78329300 0.78339200 0.20826000 1.0
O O90 1 0.78548700 0.78598200 0.89260400 1.0
O O91 1 0.78034000 0.78137300 0.00828500 1.0
O O92 1 0.78548700 0.78598200 0.60739600 1.0
O O93 1 0.78319800 0.78247500 0.40790100 1.0
O O94 1 0.78541900 0.78479900 0.80723200 1.0
O O95 1 0.92366000 0.51356100 0.15032000 1.0
O O96 1 0.93204100 0.51013000 0.55011900 1.0
O O97 1 0.93238900 0.50804600 0.75000000 1.0
O O98 1 0.92366000 0.51356100 0.34968000 1.0
O O99 1 0.93204100 0.51013000 0.94988100 1.0
