Nd25(B7C13)2
高熵材料 HEAMP-ID: mp-1221391 · 空间群: P2_1/c (#14)
基础信息
化学式
Nd25(B7C13)2
MP-ID
mp-1221391
元素数
3
位点数
130
密度
6.3533
g/cm³
体积
2,127.37
ų
晶胞参数 a
8.4722
Å
晶胞参数 b
8.5043
Å
晶胞参数 c
29.5261
Å
α 角
90.07
°
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
-0.41110
eV/atom
能量/原子
-17.28690
eV/atom
凸包距离
0.0226
eV/atom
未修正能量
-7.2334
eV/atom
体积/原子
16.36
ų
c/a 比
3.4850
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
1.0482
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000490
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
0.2957
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
0.6288
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
-75.848
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
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-1221391
参考引用
The crystal structure and related material properties of Nd25(B7C13)2 were obtained from the Materials Project database (MP-ID: mp-1221391, 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_Nd25(B7C13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47221843
_cell_length_b 8.50433085
_cell_length_c 29.52606351
_cell_angle_alpha 90.07101714
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd25(B7C13)2
_chemical_formula_sum 'Nd50 B28 C52'
_cell_volume 2127.36743761
_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
Nd Nd0 1 0.70728204 0.11103405 0.47850944 1.0
Nd Nd1 1 0.20728204 0.38896595 0.02149056 1.0
Nd Nd2 1 0.29271796 0.88896595 0.52149056 1.0
Nd Nd3 1 0.79271796 0.61103405 0.97850944 1.0
Nd Nd4 1 0.69550799 0.09947162 0.30662985 1.0
Nd Nd5 1 0.19550799 0.40052838 0.19337015 1.0
Nd Nd6 1 0.30449201 0.90052838 0.69337015 1.0
Nd Nd7 1 0.80449201 0.59947162 0.80662985 1.0
Nd Nd8 1 0.90775775 0.50022783 0.28982305 1.0
Nd Nd9 1 0.40775775 0.99977217 0.21017695 1.0
Nd Nd10 1 0.09224225 0.49977217 0.71017695 1.0
Nd Nd11 1 0.59224225 0.00022783 0.78982305 1.0
Nd Nd12 1 0.99790050 0.19881247 0.38595541 1.0
Nd Nd13 1 0.49790050 0.30118753 0.11404459 1.0
Nd Nd14 1 0.00209950 0.80118753 0.61404459 1.0
Nd Nd15 1 0.50209950 0.69881247 0.88595541 1.0
Nd Nd16 1 0.80835610 0.20897665 0.19669127 1.0
Nd Nd17 1 0.30835610 0.29102335 0.30330873 1.0
Nd Nd18 1 0.19164390 0.79102335 0.80330873 1.0
Nd Nd19 1 0.69164390 0.70897665 0.69669127 1.0
Nd Nd20 1 0.80139234 0.80621777 0.38536094 1.0
Nd Nd21 1 0.30139234 0.69378223 0.11463906 1.0
Nd Nd22 1 0.19860766 0.19378223 0.61463906 1.0
Nd Nd23 1 0.69860766 0.30621777 0.88536094 1.0
Nd Nd24 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd25 1 0.00000000 0.00000000 -0.00000000 1.0
Nd Nd26 1 0.90152204 0.69362799 0.49769647 1.0
Nd Nd27 1 0.40152204 0.80637201 0.00230353 1.0
Nd Nd28 1 0.09847796 0.30637201 0.50230353 1.0
Nd Nd29 1 0.59847796 0.19362799 0.99769647 1.0
Nd Nd30 1 0.50298008 0.70924603 0.30107217 1.0
Nd Nd31 1 0.00298008 0.79075397 0.19892783 1.0
Nd Nd32 1 0.49701992 0.29075397 0.69892783 1.0
Nd Nd33 1 0.99701992 0.20924603 0.80107217 1.0
Nd Nd34 1 0.41097989 0.00213140 0.39262552 1.0
Nd Nd35 1 0.91097989 0.49786860 0.10737448 1.0
Nd Nd36 1 0.58902011 0.99786860 0.60737448 1.0
Nd Nd37 1 0.08902011 0.50213140 0.89262552 1.0
Nd Nd38 1 0.61089151 0.40228754 0.38591783 1.0
Nd Nd39 1 0.11089151 0.09771246 0.11408217 1.0
Nd Nd40 1 0.38910849 0.59771246 0.61408217 1.0
Nd Nd41 1 0.88910849 0.90228754 0.88591783 1.0
Nd Nd42 1 0.61889448 0.59736571 0.19478571 1.0
Nd Nd43 1 0.11889448 0.90263429 0.30521429 1.0
Nd Nd44 1 0.38110552 0.40263429 0.80521429 1.0
Nd Nd45 1 0.88110552 0.09736571 0.69478571 1.0
Nd Nd46 1 0.70894224 0.90386923 0.11200451 1.0
Nd Nd47 1 0.20894224 0.59613077 0.38799549 1.0
Nd Nd48 1 0.29105776 0.09613077 0.88799549 1.0
Nd Nd49 1 0.79105776 0.40386923 0.61200451 1.0
B B50 1 0.52090117 0.71323377 0.42960663 1.0
B B51 1 0.02090117 0.78676623 0.07039337 1.0
B B52 1 0.47909883 0.28676623 0.57039337 1.0
B B53 1 0.97909883 0.21323377 0.92960663 1.0
B B54 1 0.33823622 0.28859775 0.43347865 1.0
B B55 1 0.83823622 0.21140225 0.06652135 1.0
B B56 1 0.66176378 0.71140225 0.56652135 1.0
B B57 1 0.16176378 0.78859775 0.93347865 1.0
B B58 1 0.88370214 0.46607964 0.42903951 1.0
B B59 1 0.38370214 0.03392036 0.07096049 1.0
B B60 1 0.11629786 0.53392036 0.57096049 1.0
B B61 1 0.61629786 0.96607964 0.92903951 1.0
B B62 1 0.07513129 0.92188005 0.43576702 1.0
B B63 1 0.57513129 0.57811995 0.06423298 1.0
B B64 1 0.92486871 0.07811995 0.56423298 1.0
B B65 1 0.42486871 0.42188005 0.93576702 1.0
B B66 1 0.05994011 0.15577394 0.25122997 1.0
B B67 1 0.55994011 0.34422606 0.24877003 1.0
B B68 1 0.94005989 0.84422606 0.74877003 1.0
B B69 1 0.44005989 0.65577394 0.75122997 1.0
B B70 1 0.24809000 0.65012034 0.25071305 1.0
B B71 1 0.74809000 0.84987966 0.24928695 1.0
B B72 1 0.75191000 0.34987966 0.74928695 1.0
B B73 1 0.25191000 0.15012034 0.75071305 1.0
B B74 1 0.58240829 0.79612502 0.47471615 1.0
B B75 1 0.08240829 0.70387498 0.02528385 1.0
B B76 1 0.41759171 0.20387498 0.52528385 1.0
B B77 1 0.91759171 0.29612502 0.97471615 1.0
C C78 1 0.50518727 0.70115539 0.38087885 1.0
C C79 1 0.00518727 0.79884461 0.11912115 1.0
C C80 1 0.49481273 0.29884461 0.61912115 1.0
C C81 1 0.99481273 0.20115539 0.88087885 1.0
C C82 1 0.60955029 0.78506181 0.52396858 1.0
C C83 1 0.10955029 0.71493819 0.97603142 1.0
C C84 1 0.39044971 0.21493819 0.47603142 1.0
C C85 1 0.89044971 0.28506181 0.02396858 1.0
C C86 1 0.20655814 0.60162728 0.29689617 1.0
C C87 1 0.70655814 0.89837272 0.20310383 1.0
C C88 1 0.79344186 0.39837272 0.70310383 1.0
C C89 1 0.29344186 0.10162728 0.79689617 1.0
C C90 1 0.82152474 0.39839668 0.47155801 1.0
C C91 1 0.32152474 0.10160332 0.02844199 1.0
C C92 1 0.17847526 0.60160332 0.52844199 1.0
C C93 1 0.67847526 0.89839668 0.97155801 1.0
C C94 1 0.91426386 0.50840642 0.38212796 1.0
C C95 1 0.41426386 0.99159358 0.11787204 1.0
C C96 1 0.08573614 0.49159358 0.61787204 1.0
C C97 1 0.58573614 0.00840642 0.88212796 1.0
C C98 1 0.10726791 0.89712243 0.38805012 1.0
C C99 1 0.60726791 0.60287757 0.11194988 1.0
C C100 1 0.89273209 0.10287757 0.61194988 1.0
C C101 1 0.39273209 0.39712243 0.88805012 1.0
C C102 1 0.70831113 0.10310009 0.38936085 1.0
C C103 1 0.20831113 0.39689991 0.11063915 1.0
C C104 1 0.29168887 0.89689991 0.61063915 1.0
C C105 1 0.79168887 0.60310009 0.88936085 1.0
C C106 1 0.90396877 0.50002324 0.19748363 1.0
C C107 1 0.40396877 0.99997676 0.30251637 1.0
C C108 1 0.09603123 0.49997676 0.80251637 1.0
C C109 1 0.59603123 0.00002324 0.69748363 1.0
C C110 1 0.80417200 0.80255674 0.29439487 1.0
C C111 1 0.30417200 0.69744326 0.20560513 1.0
C C112 1 0.19582800 0.19744326 0.70560513 1.0
C C113 1 0.69582800 0.30255674 0.79439487 1.0
C C114 1 0.00633571 0.19780297 0.29700606 1.0
C C115 1 0.50633571 0.30219703 0.20299394 1.0
C C116 1 0.99366429 0.80219703 0.70299394 1.0
C C117 1 0.49366429 0.69780297 0.79700606 1.0
C C118 1 0.01166724 0.99221840 0.47694842 1.0
C C119 1 0.51166724 0.50778160 0.02305158 1.0
C C120 1 0.98833276 0.00778160 0.52305158 1.0
C C121 1 0.48833276 0.49221840 0.97694842 1.0
C C122 1 0.10671859 0.10230358 0.20598661 1.0
C C123 1 0.60671859 0.39769642 0.29401339 1.0
C C124 1 0.89328141 0.89769642 0.79401339 1.0
C C125 1 0.39328141 0.60230358 0.70598661 1.0
C C126 1 0.30657830 0.29965276 0.38487610 1.0
C C127 1 0.80657830 0.20034724 0.11512390 1.0
C C128 1 0.69342170 0.70034724 0.61512390 1.0
C C129 1 0.19342170 0.79965276 0.88487610 1.0