基础信息
化学式
Tm2(Ni2B)5
MP-ID
mp-1203887
元素数
3
位点数
136
密度
8.8306
g/cm³
体积
1,472.54
ų
晶胞参数 a
8.9348
Å
晶胞参数 b
9.4294
Å
晶胞参数 c
17.4783
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.48031
eV/atom
能量/原子
-6.37227
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.3723
eV/atom
体积/原子
10.83
ų
c/a 比
1.9562
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
0.0833
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
Ni · 0.588
元素家族
3d-TM
溶质分数
0.412
间隙分数
0.294
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9238
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6808
J/mol·K
Ω 参数
0.4265
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
20.917%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2338
越小混合越稳定
VEC
8.294
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-34.602
kJ/mol 且负值为放热混合
熵归一化
0.8409
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-1203887
参考引用
The crystal structure and related material properties of Tm2(Ni2B)5 were obtained from the Materials Project database (MP-ID: mp-1203887, 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_Tm2(Ni2B)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93482200
_cell_length_b 9.42936000
_cell_length_c 17.47833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2(Ni2B)5
_chemical_formula_sum 'Tm16 Ni80 B40'
_cell_volume 1472.54374606
_cell_formula_units_Z 8
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
Tm Tm0 1 0.12444400 0.85883100 0.27804100 1.0
Tm Tm1 1 0.37555600 0.14116900 0.77804100 1.0
Tm Tm2 1 0.62444400 0.64116900 0.72195900 1.0
Tm Tm3 1 0.87555600 0.35883100 0.22195900 1.0
Tm Tm4 1 0.87555600 0.14116900 0.72195900 1.0
Tm Tm5 1 0.62444400 0.85883100 0.22195900 1.0
Tm Tm6 1 0.37555600 0.35883100 0.27804100 1.0
Tm Tm7 1 0.12444400 0.64116900 0.77804100 1.0
Tm Tm8 1 0.21923500 0.88750400 0.48012600 1.0
Tm Tm9 1 0.28076500 0.11249600 0.98012600 1.0
Tm Tm10 1 0.71923500 0.61249600 0.51987400 1.0
Tm Tm11 1 0.78076500 0.38750400 0.01987400 1.0
Tm Tm12 1 0.78076500 0.11249600 0.51987400 1.0
Tm Tm13 1 0.71923500 0.88750400 0.01987400 1.0
Tm Tm14 1 0.28076500 0.38750400 0.48012600 1.0
Tm Tm15 1 0.21923500 0.61249600 0.98012600 1.0
Ni Ni16 1 0.12152700 0.96216900 0.72717400 1.0
Ni Ni17 1 0.37847300 0.03783100 0.22717400 1.0
Ni Ni18 1 0.62152700 0.53783100 0.27282600 1.0
Ni Ni19 1 0.87847300 0.46216900 0.77282600 1.0
Ni Ni20 1 0.87847300 0.03783100 0.27282600 1.0
Ni Ni21 1 0.62152700 0.96216900 0.77282600 1.0
Ni Ni22 1 0.37847300 0.46216900 0.72717400 1.0
Ni Ni23 1 0.12152700 0.53783100 0.22717400 1.0
Ni Ni24 1 0.12651500 0.17709800 0.23726600 1.0
Ni Ni25 1 0.37348500 0.82290200 0.73726600 1.0
Ni Ni26 1 0.62651500 0.32290200 0.76273400 1.0
Ni Ni27 1 0.87348500 0.67709800 0.26273400 1.0
Ni Ni28 1 0.87348500 0.82290200 0.76273400 1.0
Ni Ni29 1 0.62651500 0.17709800 0.26273400 1.0
Ni Ni30 1 0.37348500 0.67709800 0.23726600 1.0
Ni Ni31 1 0.12651500 0.32290200 0.73726600 1.0
Ni Ni32 1 0.07932400 0.88610400 0.01522800 1.0
Ni Ni33 1 0.42067600 0.11389600 0.51522800 1.0
Ni Ni34 1 0.57932400 0.61389600 0.98477200 1.0
Ni Ni35 1 0.92067600 0.38610400 0.48477200 1.0
Ni Ni36 1 0.92067600 0.11389600 0.98477200 1.0
Ni Ni37 1 0.57932400 0.88610400 0.48477200 1.0
Ni Ni38 1 0.42067600 0.38610400 0.01522800 1.0
Ni Ni39 1 0.07932400 0.61389600 0.51522800 1.0
Ni Ni40 1 0.16172800 0.78160000 0.62748400 1.0
Ni Ni41 1 0.33827200 0.21840000 0.12748400 1.0
Ni Ni42 1 0.66172800 0.71840000 0.37251600 1.0
Ni Ni43 1 0.83827200 0.28160000 0.87251600 1.0
Ni Ni44 1 0.83827200 0.21840000 0.37251600 1.0
Ni Ni45 1 0.66172800 0.78160000 0.87251600 1.0
Ni Ni46 1 0.33827200 0.28160000 0.62748400 1.0
Ni Ni47 1 0.16172800 0.71840000 0.12748400 1.0
Ni Ni48 1 0.17697800 0.99416200 0.13125700 1.0
Ni Ni49 1 0.32302200 0.00583800 0.63125700 1.0
Ni Ni50 1 0.67697800 0.50583800 0.86874300 1.0
Ni Ni51 1 0.82302200 0.49416200 0.36874300 1.0
Ni Ni52 1 0.82302200 0.00583800 0.86874300 1.0
Ni Ni53 1 0.67697800 0.99416200 0.36874300 1.0
Ni Ni54 1 0.32302200 0.49416200 0.13125700 1.0
Ni Ni55 1 0.17697800 0.50583800 0.63125700 1.0
Ni Ni56 1 0.23109700 0.89336100 0.86522800 1.0
Ni Ni57 1 0.26890300 0.10663900 0.36522800 1.0
Ni Ni58 1 0.73109700 0.60663900 0.13477200 1.0
Ni Ni59 1 0.76890300 0.39336100 0.63477200 1.0
Ni Ni60 1 0.76890300 0.10663900 0.13477200 1.0
Ni Ni61 1 0.73109700 0.89336100 0.63477200 1.0
Ni Ni62 1 0.26890300 0.39336100 0.86522800 1.0
Ni Ni63 1 0.23109700 0.60663900 0.36522800 1.0
Ni Ni64 1 0.09155900 0.14715600 0.84961100 1.0
Ni Ni65 1 0.40844100 0.85284400 0.34961100 1.0
Ni Ni66 1 0.59155900 0.35284400 0.15038900 1.0
Ni Ni67 1 0.90844100 0.64715600 0.65038900 1.0
Ni Ni68 1 0.90844100 0.85284400 0.15038900 1.0
Ni Ni69 1 0.59155900 0.14715600 0.65038900 1.0
Ni Ni70 1 0.40844100 0.64715600 0.84961100 1.0
Ni Ni71 1 0.09155900 0.35284400 0.34961100 1.0
Ni Ni72 1 0.04165500 0.02218900 0.59598800 1.0
Ni Ni73 1 0.45834500 0.97781100 0.09598800 1.0
Ni Ni74 1 0.54165500 0.47781100 0.40401200 1.0
Ni Ni75 1 0.95834500 0.52218900 0.90401200 1.0
Ni Ni76 1 0.95834500 0.97781100 0.40401200 1.0
Ni Ni77 1 0.54165500 0.02218900 0.90401200 1.0
Ni Ni78 1 0.45834500 0.52218900 0.59598800 1.0
Ni Ni79 1 0.04165500 0.47781100 0.09598800 1.0
Ni Ni80 1 0.04303700 0.21860600 0.09882800 1.0
Ni Ni81 1 0.45696300 0.78139400 0.59882800 1.0
Ni Ni82 1 0.54303700 0.28139400 0.90117200 1.0
Ni Ni83 1 0.95696300 0.71860600 0.40117200 1.0
Ni Ni84 1 0.95696300 0.78139400 0.90117200 1.0
Ni Ni85 1 0.54303700 0.21860600 0.40117200 1.0
Ni Ni86 1 0.45696300 0.71860600 0.09882800 1.0
Ni Ni87 1 0.04303700 0.28139400 0.59882800 1.0
Ni Ni88 1 0.08179500 0.16682700 0.46898200 1.0
Ni Ni89 1 0.41820500 0.83317300 0.96898200 1.0
Ni Ni90 1 0.58179500 0.33317300 0.53101800 1.0
Ni Ni91 1 0.91820500 0.66682700 0.03101800 1.0
Ni Ni92 1 0.91820500 0.83317300 0.53101800 1.0
Ni Ni93 1 0.58179500 0.16682700 0.03101800 1.0
Ni Ni94 1 0.41820500 0.66682700 0.46898200 1.0
Ni Ni95 1 0.08179500 0.33317300 0.96898200 1.0
B B96 1 0.97659200 0.06424800 0.17672700 1.0
B B97 1 0.52340800 0.93575200 0.67672700 1.0
B B98 1 0.47659200 0.43575200 0.82327300 1.0
B B99 1 0.02340800 0.56424800 0.32327300 1.0
B B100 1 0.02340800 0.93575200 0.82327300 1.0
B B101 1 0.47659200 0.06424800 0.32327300 1.0
B B102 1 0.52340800 0.56424800 0.17672700 1.0
B B103 1 0.97659200 0.43575200 0.67672700 1.0
B B104 1 0.16681400 0.14950400 0.66719600 1.0
B B105 1 0.33318600 0.85049600 0.16719600 1.0
B B106 1 0.66681400 0.35049600 0.33280400 1.0
B B107 1 0.83318600 0.64950400 0.83280400 1.0
B B108 1 0.83318600 0.85049600 0.33280400 1.0
B B109 1 0.66681400 0.14950400 0.83280400 1.0
B B110 1 0.33318600 0.64950400 0.66719600 1.0
B B111 1 0.16681400 0.35049600 0.16719600 1.0
B B112 1 0.04643500 0.14135600 0.34433300 1.0
B B113 1 0.45356500 0.85864400 0.84433300 1.0
B B114 1 0.54643500 0.35864400 0.65566700 1.0
B B115 1 0.95356500 0.64135600 0.15566700 1.0
B B116 1 0.95356500 0.85864400 0.65566700 1.0
B B117 1 0.54643500 0.14135600 0.15566700 1.0
B B118 1 0.45356500 0.64135600 0.34433300 1.0
B B119 1 0.04643500 0.35864400 0.84433300 1.0
B B120 1 0.21331200 0.14859600 0.56050400 1.0
B B121 1 0.28668800 0.85140400 0.06050400 1.0
B B122 1 0.71331200 0.35140400 0.43949600 1.0
B B123 1 0.78668800 0.64859600 0.93949600 1.0
B B124 1 0.78668800 0.85140400 0.43949600 1.0
B B125 1 0.71331200 0.14859600 0.93949600 1.0
B B126 1 0.28668800 0.64859600 0.56050400 1.0
B B127 1 0.21331200 0.35140400 0.06050400 1.0
B B128 1 0.03992100 0.98189600 0.91830600 1.0
B B129 1 0.46007900 0.01810400 0.41830600 1.0
B B130 1 0.53992100 0.51810400 0.08169400 1.0
B B131 1 0.96007900 0.48189600 0.58169400 1.0
B B132 1 0.96007900 0.01810400 0.08169400 1.0
B B133 1 0.53992100 0.98189600 0.58169400 1.0
B B134 1 0.46007900 0.48189600 0.91830600 1.0
B B135 1 0.03992100 0.51810400 0.41830600 1.0