Pr10(B3C4)3
高熵材料 HEAMP-ID: mp-567719 · 空间群: P4_12_12 (#92)
基础信息
化学式
Pr10(B3C4)3
MP-ID
mp-567719
元素数
3
位点数
124
密度
5.9055
g/cm³
体积
1,856.38
ų
晶胞参数 a
8.5489
Å
晶胞参数 b
8.5489
Å
晶胞参数 c
25.4006
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_12_12
点群
422
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.39020
eV/atom
能量/原子
-15.85871
eV/atom
凸包距离
0.0350
eV/atom
未修正能量
-7.3363
eV/atom
体积/原子
14.97
ų
c/a 比
2.9712
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
0.1172
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000060
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 · 0.387
元素家族
Metalloid-Nonmetal
溶质分数
0.613
间隙分数
0.677
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0914
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0740
J/mol·K
Ω 参数
1.4415
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.668%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5988
越小混合越稳定
VEC
3.387
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-16.061
kJ/mol 且负值为放热混合
熵归一化
0.9934
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-567719
参考引用
The crystal structure and related material properties of Pr10(B3C4)3 were obtained from the Materials Project database (MP-ID: mp-567719, 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_Pr10(B3C4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54892000
_cell_length_b 8.54892000
_cell_length_c 25.40062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr10(B3C4)3
_chemical_formula_sum 'Pr40 B36 C48'
_cell_volume 1856.37982761
_cell_formula_units_Z 4
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 0.71446100 0.19742700 0.82159400 1.0
Pr Pr1 1 0.41534000 0.69557200 0.94617200 1.0
Pr Pr2 1 0.90147200 0.01481600 0.06066000 1.0
Pr Pr3 1 0.39655400 0.09389000 0.20959400 1.0
Pr Pr4 1 0.40147200 0.48518400 0.68934000 1.0
Pr Pr5 1 0.60344600 0.90611000 0.70959400 1.0
Pr Pr6 1 0.48518400 0.40147200 0.31066000 1.0
Pr Pr7 1 0.91534000 0.80442800 0.80382800 1.0
Pr Pr8 1 0.01481600 0.90147200 0.93934000 1.0
Pr Pr9 1 0.01275000 0.68250000 0.66717600 1.0
Pr Pr10 1 0.59852800 0.51481600 0.18934000 1.0
Pr Pr11 1 0.51275000 0.81750000 0.08282400 1.0
Pr Pr12 1 0.98725000 0.31750000 0.16717600 1.0
Pr Pr13 1 0.59389000 0.10344600 0.95959400 1.0
Pr Pr14 1 0.09852800 0.98518400 0.56066000 1.0
Pr Pr15 1 0.69557200 0.41534000 0.05382800 1.0
Pr Pr16 1 0.80442800 0.91534000 0.19617200 1.0
Pr Pr17 1 0.58466000 0.30442800 0.44617200 1.0
Pr Pr18 1 0.31750000 0.98725000 0.83282400 1.0
Pr Pr19 1 0.90611000 0.60344600 0.29040600 1.0
Pr Pr20 1 0.69742700 0.78553900 0.57159400 1.0
Pr Pr21 1 0.89655400 0.40611000 0.54040600 1.0
Pr Pr22 1 0.80257300 0.28553900 0.67840600 1.0
Pr Pr23 1 0.68250000 0.01275000 0.33282400 1.0
Pr Pr24 1 0.09389000 0.39655400 0.79040600 1.0
Pr Pr25 1 0.19557200 0.08466000 0.69617200 1.0
Pr Pr26 1 0.51481600 0.59852800 0.81066000 1.0
Pr Pr27 1 0.10344600 0.59389000 0.04040600 1.0
Pr Pr28 1 0.98518400 0.09852800 0.43934000 1.0
Pr Pr29 1 0.08466000 0.19557200 0.30382800 1.0
Pr Pr30 1 0.19742700 0.71446100 0.17840600 1.0
Pr Pr31 1 0.40611000 0.89655400 0.45959400 1.0
Pr Pr32 1 0.78553900 0.69742700 0.42840600 1.0
Pr Pr33 1 0.30442800 0.58466000 0.55382800 1.0
Pr Pr34 1 0.21446100 0.30257300 0.92840600 1.0
Pr Pr35 1 0.30257300 0.21446100 0.07159400 1.0
Pr Pr36 1 0.48725000 0.18250000 0.58282400 1.0
Pr Pr37 1 0.28553900 0.80257300 0.32159400 1.0
Pr Pr38 1 0.18250000 0.48725000 0.41717600 1.0
Pr Pr39 1 0.81750000 0.51275000 0.91717600 1.0
B B40 1 0.14250500 0.63652800 0.88329300 1.0
B B41 1 0.62403400 0.48880600 0.60725200 1.0
B B42 1 0.08058000 0.91942000 0.25000000 1.0
B B43 1 0.28142400 0.20366500 0.47516800 1.0
B B44 1 0.70366500 0.21857600 0.22516800 1.0
B B45 1 0.86347200 0.64250500 0.13329300 1.0
B B46 1 0.35749500 0.13652800 0.36670700 1.0
B B47 1 0.29633500 0.78142400 0.72516800 1.0
B B48 1 0.85749500 0.36347200 0.38329300 1.0
B B49 1 0.98880600 0.87596600 0.35725200 1.0
B B50 1 0.12403400 0.01119400 0.14274800 1.0
B B51 1 0.87596600 0.98880600 0.64274800 1.0
B B52 1 0.63652800 0.14250500 0.11670700 1.0
B B53 1 0.41942000 0.41942000 0.00000000 1.0
B B54 1 0.20366500 0.28142400 0.52483200 1.0
B B55 1 0.41274900 0.30144600 0.84261500 1.0
B B56 1 0.58058000 0.58058000 0.50000000 1.0
B B57 1 0.08725100 0.80144600 0.40738500 1.0
B B58 1 0.36347200 0.85749500 0.61670700 1.0
B B59 1 0.91274900 0.19855400 0.90738500 1.0
B B60 1 0.64250500 0.86347200 0.86670700 1.0
B B61 1 0.69855400 0.58725100 0.65738500 1.0
B B62 1 0.78142400 0.29633500 0.27483200 1.0
B B63 1 0.21857600 0.70366500 0.77483200 1.0
B B64 1 0.51119400 0.37596600 0.89274800 1.0
B B65 1 0.30144600 0.41274900 0.15738500 1.0
B B66 1 0.01119400 0.12403400 0.85725200 1.0
B B67 1 0.79633500 0.71857600 0.02483200 1.0
B B68 1 0.80144600 0.08725100 0.59261500 1.0
B B69 1 0.13652800 0.35749500 0.63329300 1.0
B B70 1 0.58725100 0.69855400 0.34261500 1.0
B B71 1 0.48880600 0.62403400 0.39274800 1.0
B B72 1 0.91942000 0.08058000 0.75000000 1.0
B B73 1 0.37596600 0.51119400 0.10725200 1.0
B B74 1 0.71857600 0.79633500 0.97516800 1.0
B B75 1 0.19855400 0.91274900 0.09261500 1.0
C C76 1 0.97258000 0.28786000 0.01150300 1.0
C C77 1 0.61529700 0.89316300 0.81089800 1.0
C C78 1 0.71214000 0.02742000 0.48849700 1.0
C C79 1 0.51058600 0.40267100 0.95068300 1.0
C C80 1 0.17992700 0.29696900 0.58162500 1.0
C C81 1 0.49448500 0.18950500 0.68620200 1.0
C C82 1 0.07395300 0.78320300 0.46593100 1.0
C C83 1 0.60683700 0.11529700 0.06089800 1.0
C C84 1 0.57395300 0.71679700 0.28406900 1.0
C C85 1 0.21679700 0.92604700 0.03406900 1.0
C C86 1 0.10683700 0.38470300 0.68910200 1.0
C C87 1 0.28786000 0.97258000 0.98849700 1.0
C C88 1 0.89316300 0.61529700 0.18910200 1.0
C C89 1 0.67992700 0.20303100 0.16837500 1.0
C C90 1 0.78786000 0.52742000 0.76150300 1.0
C C91 1 0.11529700 0.60683700 0.93910200 1.0
C C92 1 0.20303100 0.67992700 0.83162500 1.0
C C93 1 0.42604700 0.28320300 0.78406900 1.0
C C94 1 0.18950500 0.49448500 0.31379800 1.0
C C95 1 0.99448500 0.31049500 0.06379800 1.0
C C96 1 0.78320300 0.07395300 0.53406900 1.0
C C97 1 0.79696900 0.32007300 0.33162500 1.0
C C98 1 0.82007300 0.70303100 0.08162500 1.0
C C99 1 0.21214000 0.47258000 0.26150300 1.0
C C100 1 0.71679700 0.57395300 0.71593100 1.0
C C101 1 0.47258000 0.21214000 0.73849700 1.0
C C102 1 0.98941400 0.90267100 0.29931700 1.0
C C103 1 0.09732900 0.01058600 0.20068300 1.0
C C104 1 0.70303100 0.82007300 0.91837500 1.0
C C105 1 0.40267100 0.51058600 0.04931700 1.0
C C106 1 0.32007300 0.79696900 0.66837500 1.0
C C107 1 0.50551500 0.81049500 0.18620200 1.0
C C108 1 0.02742000 0.71214000 0.51150300 1.0
C C109 1 0.88470300 0.39316300 0.43910200 1.0
C C110 1 0.52742000 0.78786000 0.23849700 1.0
C C111 1 0.28320300 0.42604700 0.21593100 1.0
C C112 1 0.59732900 0.48941400 0.54931700 1.0
C C113 1 0.01058600 0.09732900 0.79931700 1.0
C C114 1 0.92604700 0.21679700 0.96593100 1.0
C C115 1 0.90267100 0.98941400 0.70068300 1.0
C C116 1 0.29696900 0.17992700 0.41837500 1.0
C C117 1 0.31049500 0.99448500 0.93620200 1.0
C C118 1 0.39316300 0.88470300 0.56089800 1.0
C C119 1 0.68950500 0.00551500 0.43620200 1.0
C C120 1 0.81049500 0.50551500 0.81379800 1.0
C C121 1 0.38470300 0.10683700 0.31089800 1.0
C C122 1 0.48941400 0.59732900 0.45068300 1.0
C C123 1 0.00551500 0.68950500 0.56379800 1.0