Nd10(B3C4)3
高熵材料 HEAMP-ID: mp-571244 · 空间群: P4_12_12 (#92)
基础信息
化学式
Nd10(B3C4)3
MP-ID
mp-571244
元素数
3
位点数
124
密度
6.1724
g/cm³
体积
1,812.01
ų
晶胞参数 a
8.4593
Å
晶胞参数 b
8.4593
Å
晶胞参数 c
25.3215
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
-0.43280
eV/atom
能量/原子
-15.90583
eV/atom
凸包距离
0.0369
eV/atom
未修正能量
-7.3521
eV/atom
体积/原子
14.61
ų
c/a 比
2.9933
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
0.1884
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000100
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
0.3328
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
0.5944
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
-70.354
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-571244
参考引用
The crystal structure and related material properties of Nd10(B3C4)3 were obtained from the Materials Project database (MP-ID: mp-571244, 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_Nd10(B3C4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45931600
_cell_length_b 8.45931600
_cell_length_c 25.32152800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd10(B3C4)3
_chemical_formula_sum 'Nd40 B36 C48'
_cell_volume 1812.00923212
_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
Nd Nd0 1 0.39646700 0.09298000 0.20969200 1.0
Nd Nd1 1 0.80484600 0.91466800 0.19624900 1.0
Nd Nd2 1 0.51450600 0.59903800 0.81051300 1.0
Nd Nd3 1 0.19835500 0.71375500 0.17837100 1.0
Nd Nd4 1 0.91466800 0.80484600 0.80375100 1.0
Nd Nd5 1 0.18315300 0.48731500 0.41714900 1.0
Nd Nd6 1 0.48731500 0.18315300 0.58285100 1.0
Nd Nd7 1 0.98731500 0.31684700 0.16714900 1.0
Nd Nd8 1 0.28624500 0.80164500 0.32162900 1.0
Nd Nd9 1 0.98549400 0.09903800 0.43948700 1.0
Nd Nd10 1 0.59903800 0.51450600 0.18948700 1.0
Nd Nd11 1 0.90096200 0.01450600 0.06051300 1.0
Nd Nd12 1 0.69515400 0.41466800 0.05375100 1.0
Nd Nd13 1 0.08533200 0.19515400 0.30375100 1.0
Nd Nd14 1 0.09903800 0.98549400 0.56051300 1.0
Nd Nd15 1 0.30484600 0.58533200 0.55375100 1.0
Nd Nd16 1 0.40702000 0.89646700 0.45969200 1.0
Nd Nd17 1 0.51268500 0.81684700 0.08285100 1.0
Nd Nd18 1 0.78624500 0.69835500 0.42837100 1.0
Nd Nd19 1 0.81684700 0.51268500 0.91714900 1.0
Nd Nd20 1 0.58533200 0.30484600 0.44624900 1.0
Nd Nd21 1 0.69835500 0.78624500 0.57162900 1.0
Nd Nd22 1 0.10353300 0.59298000 0.04030800 1.0
Nd Nd23 1 0.68315300 0.01268500 0.33285100 1.0
Nd Nd24 1 0.90702000 0.60353300 0.29030800 1.0
Nd Nd25 1 0.30164500 0.21375500 0.07162900 1.0
Nd Nd26 1 0.89646700 0.40702000 0.54030800 1.0
Nd Nd27 1 0.01268500 0.68315300 0.66714900 1.0
Nd Nd28 1 0.60353300 0.90702000 0.70969200 1.0
Nd Nd29 1 0.31684700 0.98731500 0.83285100 1.0
Nd Nd30 1 0.21375500 0.30164500 0.92837100 1.0
Nd Nd31 1 0.41466800 0.69515400 0.94624900 1.0
Nd Nd32 1 0.09298000 0.39646700 0.79030800 1.0
Nd Nd33 1 0.01450600 0.90096200 0.93948700 1.0
Nd Nd34 1 0.59298000 0.10353300 0.95969200 1.0
Nd Nd35 1 0.71375500 0.19835500 0.82162900 1.0
Nd Nd36 1 0.40096200 0.48549400 0.68948700 1.0
Nd Nd37 1 0.80164500 0.28624500 0.67837100 1.0
Nd Nd38 1 0.19515400 0.08533200 0.69624900 1.0
Nd Nd39 1 0.48549400 0.40096200 0.31051300 1.0
B B40 1 0.08910800 0.80157500 0.40763500 1.0
B B41 1 0.41089200 0.30157500 0.84236500 1.0
B B42 1 0.51101900 0.37662400 0.89246500 1.0
B B43 1 0.63576100 0.14131500 0.11648000 1.0
B B44 1 0.87662400 0.98898100 0.64246500 1.0
B B45 1 0.69842500 0.58910800 0.65763500 1.0
B B46 1 0.80157500 0.08910800 0.59236500 1.0
B B47 1 0.20329400 0.28238900 0.52476000 1.0
B B48 1 0.91777500 0.08222500 0.75000000 1.0
B B49 1 0.71761100 0.79670600 0.97524000 1.0
B B50 1 0.85868500 0.36423900 0.38352000 1.0
B B51 1 0.01101900 0.12337600 0.85753500 1.0
B B52 1 0.58222500 0.58222500 0.50000000 1.0
B B53 1 0.78238900 0.29670600 0.27476000 1.0
B B54 1 0.12337600 0.01101900 0.14246500 1.0
B B55 1 0.70329400 0.21761100 0.22524000 1.0
B B56 1 0.29670600 0.78238900 0.72524000 1.0
B B57 1 0.08222500 0.91777500 0.25000000 1.0
B B58 1 0.91089200 0.19842500 0.90763500 1.0
B B59 1 0.41777500 0.41777500 0.00000000 1.0
B B60 1 0.19842500 0.91089200 0.09236500 1.0
B B61 1 0.48898100 0.62337600 0.39246500 1.0
B B62 1 0.21761100 0.70329400 0.77476000 1.0
B B63 1 0.37662400 0.51101900 0.10753500 1.0
B B64 1 0.58910800 0.69842500 0.34236500 1.0
B B65 1 0.30157500 0.41089200 0.15763500 1.0
B B66 1 0.86423900 0.64131500 0.13352000 1.0
B B67 1 0.98898100 0.87662400 0.35753500 1.0
B B68 1 0.28238900 0.20329400 0.47524000 1.0
B B69 1 0.14131500 0.63576100 0.88352000 1.0
B B70 1 0.36423900 0.85868500 0.61648000 1.0
B B71 1 0.79670600 0.71761100 0.02476000 1.0
B B72 1 0.64131500 0.86423900 0.86648000 1.0
B B73 1 0.35868500 0.13576200 0.36648000 1.0
B B74 1 0.62337600 0.48898100 0.60753500 1.0
B B75 1 0.13576200 0.35868500 0.63352000 1.0
C C76 1 0.17983300 0.29755700 0.58174300 1.0
C C77 1 0.29755700 0.17983300 0.41825700 1.0
C C78 1 0.68987100 0.00579900 0.43541800 1.0
C C79 1 0.81012900 0.50579900 0.81458200 1.0
C C80 1 0.31012900 0.99420100 0.93541800 1.0
C C81 1 0.89383100 0.61474100 0.18955900 1.0
C C82 1 0.21580600 0.92488100 0.03358800 1.0
C C83 1 0.60616900 0.11474100 0.06044100 1.0
C C84 1 0.71580600 0.57511900 0.71641200 1.0
C C85 1 0.92488100 0.21580600 0.96641200 1.0
C C86 1 0.79755700 0.32016700 0.33174300 1.0
C C87 1 0.49420100 0.18987100 0.68541800 1.0
C C88 1 0.67983300 0.20244300 0.16825700 1.0
C C89 1 0.20244300 0.67983300 0.83174300 1.0
C C90 1 0.01081200 0.09738600 0.79937400 1.0
C C91 1 0.18987100 0.49420100 0.31458200 1.0
C C92 1 0.88525900 0.39383100 0.43955900 1.0
C C93 1 0.48918800 0.59738600 0.45062600 1.0
C C94 1 0.57511900 0.71580600 0.28358800 1.0
C C95 1 0.38525900 0.10616900 0.31044100 1.0
C C96 1 0.51081200 0.40261400 0.95062600 1.0
C C97 1 0.59738600 0.48918800 0.54937400 1.0
C C98 1 0.99420100 0.31012900 0.06458200 1.0
C C99 1 0.28831900 0.97332900 0.98806200 1.0
C C100 1 0.11474100 0.60616900 0.93955900 1.0
C C101 1 0.61474100 0.89383100 0.81044100 1.0
C C102 1 0.32016700 0.79755700 0.66825700 1.0
C C103 1 0.90261400 0.98918800 0.70062600 1.0
C C104 1 0.39383100 0.88525900 0.56044100 1.0
C C105 1 0.78831900 0.52667100 0.76193800 1.0
C C106 1 0.98918800 0.90261400 0.29937400 1.0
C C107 1 0.00579900 0.68987100 0.56458200 1.0
C C108 1 0.52667100 0.78831900 0.23806200 1.0
C C109 1 0.71168100 0.02667100 0.48806200 1.0
C C110 1 0.47332900 0.21168100 0.73806200 1.0
C C111 1 0.07511900 0.78419400 0.46641200 1.0
C C112 1 0.97332900 0.28831900 0.01193800 1.0
C C113 1 0.21168100 0.47332900 0.26193800 1.0
C C114 1 0.82016700 0.70244300 0.08174300 1.0
C C115 1 0.40261400 0.51081200 0.04937400 1.0
C C116 1 0.70244300 0.82016700 0.91825700 1.0
C C117 1 0.50579900 0.81012900 0.18541800 1.0
C C118 1 0.02667100 0.71168100 0.51193800 1.0
C C119 1 0.28419400 0.42488100 0.21641200 1.0
C C120 1 0.78419400 0.07511900 0.53358800 1.0
C C121 1 0.10616900 0.38525900 0.68955900 1.0
C C122 1 0.09738600 0.01081200 0.20062600 1.0
C C123 1 0.42488100 0.28419400 0.78358800 1.0