Pr25(B7C13)2
高熵材料 HEAMP-ID: mp-1221234 · 空间群: P2_1/c (#14)
基础信息
化学式
Pr25(B7C13)2
MP-ID
mp-1221234
元素数
3
位点数
130
密度
6.0554
g/cm³
体积
2,186.30
ų
晶胞参数 a
8.5700
Å
晶胞参数 b
8.6005
Å
晶胞参数 c
29.6624
Å
α 角
90.13
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.35374
eV/atom
能量/原子
-17.22414
eV/atom
凸包距离
0.0309
eV/atom
未修正能量
-7.2055
eV/atom
体积/原子
16.82
ų
c/a 比
3.4612
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
No
总磁矩
0.0205
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
C · 0.400
元素家族
Metalloid-Nonmetal
溶质分数
0.600
间隙分数
0.615
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0647
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8520
J/mol·K
Ω 参数
1.7971
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.671%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6334
越小混合越稳定
VEC
3.400
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-12.313
kJ/mol 且负值为放热混合
熵归一化
0.9691
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-1221234
参考引用
The crystal structure and related material properties of Pr25(B7C13)2 were obtained from the Materials Project database (MP-ID: mp-1221234, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Pr25(B7C13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57004264
_cell_length_b 8.60048151
_cell_length_c 29.66237901
_cell_angle_alpha 90.13212230
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr25(B7C13)2
_chemical_formula_sum 'Pr50 B28 C52'
_cell_volume 2186.30412602
_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
Pr Pr0 1 0.80913049 0.20849844 0.19687410 1.0
Pr Pr1 1 0.30913049 0.29150156 0.30312590 1.0
Pr Pr2 1 0.19086951 0.79150156 0.80312590 1.0
Pr Pr3 1 0.69086951 0.70849844 0.69687410 1.0
Pr Pr4 1 0.70760049 0.11133323 0.47870716 1.0
Pr Pr5 1 0.20760049 0.38866677 0.02129284 1.0
Pr Pr6 1 0.29239951 0.88866677 0.52129284 1.0
Pr Pr7 1 0.79239951 0.61133323 0.97870716 1.0
Pr Pr8 1 0.90102703 0.69366921 0.49725441 1.0
Pr Pr9 1 0.40102703 0.80633079 0.00274559 1.0
Pr Pr10 1 0.09897297 0.30633079 0.50274559 1.0
Pr Pr11 1 0.59897297 0.19366921 0.99725441 1.0
Pr Pr12 1 0.41119403 0.00276778 0.39294963 1.0
Pr Pr13 1 0.91119403 0.49723222 0.10705037 1.0
Pr Pr14 1 0.58880597 0.99723222 0.60705037 1.0
Pr Pr15 1 0.08880597 0.50276778 0.89294963 1.0
Pr Pr16 1 0.99870985 0.19910410 0.38615597 1.0
Pr Pr17 1 0.49870985 0.30089590 0.11384403 1.0
Pr Pr18 1 0.00129015 0.80089590 0.61384403 1.0
Pr Pr19 1 0.50129015 0.69910410 0.88615597 1.0
Pr Pr20 1 0.90843437 0.50031628 0.28980385 1.0
Pr Pr21 1 0.40843437 0.99968372 0.21019615 1.0
Pr Pr22 1 0.09156563 0.49968372 0.71019615 1.0
Pr Pr23 1 0.59156563 0.00031628 0.78980385 1.0
Pr Pr24 1 0.69619927 0.09954141 0.30635580 1.0
Pr Pr25 1 0.19619927 0.40045859 0.19364420 1.0
Pr Pr26 1 0.30380073 0.90045859 0.69364420 1.0
Pr Pr27 1 0.80380073 0.59954141 0.80635580 1.0
Pr Pr28 1 0.50364152 0.70891359 0.30103028 1.0
Pr Pr29 1 0.00364152 0.79108641 0.19896972 1.0
Pr Pr30 1 0.49635848 0.29108641 0.69896972 1.0
Pr Pr31 1 0.99635848 0.20891359 0.80103028 1.0
Pr Pr32 1 0.61956023 0.59748933 0.19465935 1.0
Pr Pr33 1 0.11956023 0.90251067 0.30534065 1.0
Pr Pr34 1 0.38043977 0.40251067 0.80534065 1.0
Pr Pr35 1 0.88043977 0.09748933 0.69465935 1.0
Pr Pr36 1 0.80221866 0.80652237 0.38551320 1.0
Pr Pr37 1 0.30221866 0.69347763 0.11448680 1.0
Pr Pr38 1 0.19778134 0.19347763 0.61448680 1.0
Pr Pr39 1 0.69778134 0.30652237 0.88551320 1.0
Pr Pr40 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr41 1 -0.00000000 0.00000000 0.00000000 1.0
Pr Pr42 1 0.61192273 0.40275604 0.38613437 1.0
Pr Pr43 1 0.11192273 0.09724396 0.11386563 1.0
Pr Pr44 1 0.38807727 0.59724396 0.61386563 1.0
Pr Pr45 1 0.88807727 0.90275604 0.88613437 1.0
Pr Pr46 1 0.70983292 0.90363852 0.11144217 1.0
Pr Pr47 1 0.20983292 0.59636148 0.38855783 1.0
Pr Pr48 1 0.29016708 0.09636148 0.88855783 1.0
Pr Pr49 1 0.79016708 0.40363852 0.61144217 1.0
B B50 1 0.52241283 0.71505067 0.42972838 1.0
B B51 1 0.02241283 0.78494933 0.07027162 1.0
B B52 1 0.47758717 0.28494933 0.57027162 1.0
B B53 1 0.97758717 0.21505067 0.92972838 1.0
B B54 1 0.88467969 0.46512636 0.42927696 1.0
B B55 1 0.38467969 0.03487364 0.07072304 1.0
B B56 1 0.11532031 0.53487364 0.57072304 1.0
B B57 1 0.61532031 0.96512636 0.92927696 1.0
B B58 1 0.58266257 0.79546188 0.47506081 1.0
B B59 1 0.08266257 0.70453812 0.02493919 1.0
B B60 1 0.41733743 0.20453812 0.52493919 1.0
B B61 1 0.91733743 0.29546188 0.97506081 1.0
B B62 1 0.06068810 0.15526799 0.25123216 1.0
B B63 1 0.56068810 0.34473201 0.24876784 1.0
B B64 1 0.93931190 0.84473201 0.74876784 1.0
B B65 1 0.43931190 0.65526799 0.75123216 1.0
B B66 1 0.24911117 0.65101912 0.25044679 1.0
B B67 1 0.74911117 0.84898088 0.24955321 1.0
B B68 1 0.75088883 0.34898088 0.74955321 1.0
B B69 1 0.25088883 0.15101912 0.75044679 1.0
B B70 1 0.07530745 0.92349657 0.43598730 1.0
B B71 1 0.57530745 0.57650343 0.06401270 1.0
B B72 1 0.92469255 0.07650343 0.56401270 1.0
B B73 1 0.42469255 0.42349657 0.93598730 1.0
B B74 1 0.33909251 0.28887995 0.43351558 1.0
B B75 1 0.83909251 0.21112005 0.06648442 1.0
B B76 1 0.66090749 0.71112005 0.56648442 1.0
B B77 1 0.16090749 0.78887995 0.93351558 1.0
C C78 1 0.80425233 0.80252731 0.29455696 1.0
C C79 1 0.30425233 0.69747269 0.20544304 1.0
C C80 1 0.19574767 0.19747269 0.70544304 1.0
C C81 1 0.69574767 0.30252731 0.79455696 1.0
C C82 1 0.91579901 0.50948898 0.38281925 1.0
C C83 1 0.41579901 0.99051102 0.11718075 1.0
C C84 1 0.08420099 0.49051102 0.61718075 1.0
C C85 1 0.58420099 0.00948898 0.88281925 1.0
C C86 1 0.10715716 0.10253398 0.20613390 1.0
C C87 1 0.60715716 0.39746602 0.29386610 1.0
C C88 1 0.89284284 0.89746602 0.79386610 1.0
C C89 1 0.39284284 0.60253398 0.70613390 1.0
C C90 1 0.50546037 0.70179471 0.38128907 1.0
C C91 1 0.00546037 0.79820529 0.11871093 1.0
C C92 1 0.49453963 0.29820529 0.61871093 1.0
C C93 1 0.99453963 0.20179471 0.88128907 1.0
C C94 1 0.01162775 0.99171950 0.47709724 1.0
C C95 1 0.51162775 0.50828050 0.02290276 1.0
C C96 1 0.98837225 0.00828050 0.52290276 1.0
C C97 1 0.48837225 0.49171950 0.97709724 1.0
C C98 1 0.70905350 0.10338729 0.38935507 1.0
C C99 1 0.20905350 0.39661271 0.11064493 1.0
C C100 1 0.29094650 0.89661271 0.61064493 1.0
C C101 1 0.79094650 0.60338729 0.88935507 1.0
C C102 1 0.30737144 0.30026209 0.38517135 1.0
C C103 1 0.80737144 0.19973791 0.11482865 1.0
C C104 1 0.69262856 0.69973791 0.61482865 1.0
C C105 1 0.19262856 0.80026209 0.88517135 1.0
C C106 1 0.00722683 0.19809314 0.29672624 1.0
C C107 1 0.50722683 0.30190686 0.20327376 1.0
C C108 1 0.99277317 0.80190686 0.70327376 1.0
C C109 1 0.49277317 0.69809314 0.79672624 1.0
C C110 1 0.10810174 0.89735472 0.38861233 1.0
C C111 1 0.60810174 0.60264528 0.11138767 1.0
C C112 1 0.89189826 0.10264528 0.61138767 1.0
C C113 1 0.39189826 0.39735472 0.88861233 1.0
C C114 1 0.60951589 0.78378571 0.52405051 1.0
C C115 1 0.10951589 0.71621429 0.97594949 1.0
C C116 1 0.39048411 0.21621429 0.47594949 1.0
C C117 1 0.89048411 0.28378571 0.02405051 1.0
C C118 1 0.90426455 0.49963362 0.19727230 1.0
C C119 1 0.40426455 0.00036638 0.30272770 1.0
C C120 1 0.09573545 0.50036638 0.80272770 1.0
C C121 1 0.59573545 0.99963362 0.69727230 1.0
C C122 1 0.20680941 0.60259782 0.29632435 1.0
C C123 1 0.70680941 0.89740218 0.20367565 1.0
C C124 1 0.79319059 0.39740218 0.70367565 1.0
C C125 1 0.29319059 0.10259782 0.79632435 1.0
C C126 1 0.82293448 0.39674342 0.47137076 1.0
C C127 1 0.32293448 0.10325658 0.02862924 1.0
C C128 1 0.17706552 0.60325658 0.52862924 1.0
C C129 1 0.67706552 0.89674342 0.97137076 1.0