Ce10(B3C4)3
高熵材料 HEAMP-ID: mp-569274 · 空间群: P4_12_12 (#92)
基础信息
化学式
Ce10(B3C4)3
MP-ID
mp-569274
元素数
3
位点数
124
密度
6.3916
g/cm³
体积
1,706.99
ų
晶胞参数 a
8.3167
Å
晶胞参数 b
8.3167
Å
晶胞参数 c
24.6788
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
-0.47170
eV/atom
能量/原子
-16.40365
eV/atom
凸包距离
0.0290
eV/atom
未修正能量
-7.8057
eV/atom
体积/原子
13.77
ų
c/a 比
2.9674
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
0.5402
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000320
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
0.3215
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
0.6032
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
-70.736
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
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-569274
参考引用
The crystal structure and related material properties of Ce10(B3C4)3 were obtained from the Materials Project database (MP-ID: mp-569274, 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_Ce10(B3C4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31673900
_cell_length_b 8.31673900
_cell_length_c 24.67878900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce10(B3C4)3
_chemical_formula_sum 'Ce40 B36 C48'
_cell_volume 1706.98612000
_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
Ce Ce0 1 0.49232400 0.18939700 0.58057700 1.0
Ce Ce1 1 0.00767600 0.68939700 0.66942300 1.0
Ce Ce2 1 0.79876300 0.29503900 0.68090400 1.0
Ce Ce3 1 0.60303200 0.91679300 0.70778100 1.0
Ce Ce4 1 0.18939700 0.49232400 0.41942300 1.0
Ce Ce5 1 0.39856400 0.70468800 0.94525900 1.0
Ce Ce6 1 0.98980600 0.10054600 0.44058400 1.0
Ce Ce7 1 0.79503900 0.70123700 0.43090400 1.0
Ce Ce8 1 0.70123700 0.79503900 0.56909600 1.0
Ce Ce9 1 0.29876300 0.20496100 0.06909600 1.0
Ce Ce10 1 0.70468800 0.39856400 0.05474100 1.0
Ce Ce11 1 0.91679300 0.60303200 0.29221900 1.0
Ce Ce12 1 0.51019400 0.60054600 0.80941600 1.0
Ce Ce13 1 0.81060300 0.50767600 0.91942300 1.0
Ce Ce14 1 0.20468800 0.10143600 0.69525900 1.0
Ce Ce15 1 0.01019400 0.89945400 0.94058400 1.0
Ce Ce16 1 0.20496100 0.29876300 0.93090400 1.0
Ce Ce17 1 0.10143600 0.20468800 0.30474100 1.0
Ce Ce18 1 0.50767600 0.81060300 0.08057700 1.0
Ce Ce19 1 0.79531200 0.89856400 0.19525900 1.0
Ce Ce20 1 0.39696800 0.08320700 0.20778100 1.0
Ce Ce21 1 0.99232400 0.31060300 0.16942300 1.0
Ce Ce22 1 0.08320700 0.39696800 0.79221900 1.0
Ce Ce23 1 0.29531200 0.60143600 0.55474100 1.0
Ce Ce24 1 0.89945400 0.01019400 0.05941600 1.0
Ce Ce25 1 0.58320700 0.10303200 0.95778100 1.0
Ce Ce26 1 0.48980600 0.39945400 0.30941600 1.0
Ce Ce27 1 0.89696800 0.41679300 0.54221900 1.0
Ce Ce28 1 0.10303200 0.58320700 0.04221900 1.0
Ce Ce29 1 0.20123700 0.70496100 0.18090400 1.0
Ce Ce30 1 0.39945400 0.48980600 0.69058400 1.0
Ce Ce31 1 0.70496100 0.20123700 0.81909600 1.0
Ce Ce32 1 0.60054600 0.51019400 0.19058400 1.0
Ce Ce33 1 0.29503900 0.79876300 0.31909600 1.0
Ce Ce34 1 0.31060300 0.99232400 0.83057700 1.0
Ce Ce35 1 0.89856400 0.79531200 0.80474100 1.0
Ce Ce36 1 0.60143600 0.29531200 0.44525900 1.0
Ce Ce37 1 0.41679300 0.89696800 0.45778100 1.0
Ce Ce38 1 0.10054600 0.98980600 0.55941600 1.0
Ce Ce39 1 0.68939700 0.00767600 0.33057700 1.0
B B40 1 0.90420500 0.21252300 0.96905000 1.0
B B41 1 0.37068800 0.50198100 0.11082200 1.0
B B42 1 0.59579500 0.71252300 0.28095000 1.0
B B43 1 0.08164200 0.91835800 0.25000000 1.0
B B44 1 0.49801900 0.62931200 0.38917800 1.0
B B45 1 0.87068800 0.99801900 0.63917800 1.0
B B46 1 0.91835800 0.08164200 0.75000000 1.0
B B47 1 0.62880800 0.12418900 0.11670600 1.0
B B48 1 0.78747700 0.09579500 0.53095000 1.0
B B49 1 0.28747700 0.40420500 0.21905000 1.0
B B50 1 0.40420500 0.28747700 0.78095000 1.0
B B51 1 0.12418900 0.62880800 0.88329400 1.0
B B52 1 0.29173000 0.20018200 0.47620000 1.0
B B53 1 0.62418900 0.87119200 0.86670600 1.0
B B54 1 0.20827000 0.70018200 0.77380000 1.0
B B55 1 0.00198100 0.12931200 0.86082200 1.0
B B56 1 0.41835800 0.41835800 0.00000000 1.0
B B57 1 0.71252300 0.59579500 0.71905000 1.0
B B58 1 0.87119200 0.62418900 0.13329400 1.0
B B59 1 0.87581100 0.37119200 0.38329400 1.0
B B60 1 0.70018200 0.20827000 0.22620000 1.0
B B61 1 0.79173000 0.29981800 0.27380000 1.0
B B62 1 0.12880800 0.37581100 0.63329400 1.0
B B63 1 0.79981800 0.70827000 0.02380000 1.0
B B64 1 0.21252300 0.90420500 0.03095000 1.0
B B65 1 0.99801900 0.87068800 0.36082200 1.0
B B66 1 0.09579500 0.78747700 0.46905000 1.0
B B67 1 0.37119200 0.87581100 0.61670600 1.0
B B68 1 0.12931200 0.00198100 0.13917800 1.0
B B69 1 0.50198100 0.37068800 0.88917800 1.0
B B70 1 0.70827000 0.79981800 0.97620000 1.0
B B71 1 0.62931200 0.49801900 0.61082200 1.0
B B72 1 0.29981800 0.79173000 0.72620000 1.0
B B73 1 0.58164200 0.58164200 0.50000000 1.0
B B74 1 0.37581100 0.12880800 0.36670600 1.0
B B75 1 0.20018200 0.29173000 0.52380000 1.0
C C76 1 0.30120100 0.99416200 0.92856200 1.0
C C77 1 0.40887300 0.50556200 0.05236000 1.0
C C78 1 0.70874000 0.00250600 0.48487900 1.0
C C79 1 0.80120100 0.50583800 0.82143800 1.0
C C80 1 0.90887300 0.99443800 0.69764000 1.0
C C81 1 0.89274600 0.39887600 0.44181200 1.0
C C82 1 0.69879900 0.00583800 0.42856200 1.0
C C83 1 0.00583800 0.69879900 0.57143800 1.0
C C84 1 0.99416200 0.30120100 0.07143800 1.0
C C85 1 0.09089900 0.80018400 0.40810200 1.0
C C86 1 0.40910100 0.30018400 0.84189800 1.0
C C87 1 0.00556200 0.09112700 0.80236000 1.0
C C88 1 0.80018400 0.09089900 0.59189800 1.0
C C89 1 0.99749400 0.29126000 0.01512100 1.0
C C90 1 0.31611700 0.80033000 0.66686700 1.0
C C91 1 0.59089900 0.69981600 0.34189800 1.0
C C92 1 0.49749400 0.20874000 0.73487900 1.0
C C93 1 0.60112400 0.10725400 0.05818800 1.0
C C94 1 0.19967000 0.68388300 0.83313300 1.0
C C95 1 0.10725400 0.60112400 0.94181200 1.0
C C96 1 0.60725400 0.89887600 0.80818800 1.0
C C97 1 0.09112700 0.00556200 0.19764000 1.0
C C98 1 0.20874000 0.49749400 0.26512100 1.0
C C99 1 0.69981600 0.59089900 0.65810200 1.0
C C100 1 0.00250600 0.70874000 0.51512100 1.0
C C101 1 0.69967000 0.81611700 0.91686700 1.0
C C102 1 0.30018400 0.40910100 0.15810200 1.0
C C103 1 0.49416200 0.19879900 0.67856200 1.0
C C104 1 0.50583800 0.80120100 0.17856200 1.0
C C105 1 0.99443800 0.90887300 0.30236000 1.0
C C106 1 0.39887600 0.89274600 0.55818800 1.0
C C107 1 0.10112400 0.39274600 0.69181200 1.0
C C108 1 0.50250600 0.79126000 0.23487900 1.0
C C109 1 0.19879900 0.49416200 0.32143800 1.0
C C110 1 0.90910100 0.19981600 0.90810200 1.0
C C111 1 0.81611700 0.69967000 0.08313300 1.0
C C112 1 0.79126000 0.50250600 0.76512100 1.0
C C113 1 0.89887600 0.60725400 0.19181200 1.0
C C114 1 0.18388300 0.30033000 0.58313300 1.0
C C115 1 0.59112700 0.49443800 0.55236000 1.0
C C116 1 0.19981600 0.90910100 0.09189800 1.0
C C117 1 0.50556200 0.40887300 0.94764000 1.0
C C118 1 0.39274600 0.10112400 0.30818800 1.0
C C119 1 0.29126000 0.99749400 0.98487900 1.0
C C120 1 0.80033000 0.31611700 0.33313300 1.0
C C121 1 0.49443800 0.59112700 0.44764000 1.0
C C122 1 0.30033000 0.18388300 0.41686700 1.0
C C123 1 0.68388300 0.19967000 0.16686700 1.0