基础信息
化学式
Sc4B12Rh17
MP-ID
mp-1200575
元素数
3
位点数
132
密度
8.6194
g/cm³
体积
1,586.63
ų
晶胞参数 a
10.8031
Å
晶胞参数 b
9.2340
Å
晶胞参数 c
16.1989
Å
α 角
79.07
°
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
Yes
堆积分数
-
能量属性
形成能/原子
-0.61960
eV/atom
能量/原子
-7.60978
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.6098
eV/atom
体积/原子
12.02
ų
c/a 比
1.4995
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
0.0602
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
Rh · 0.515
元素家族
4d-TM
溶质分数
0.485
间隙分数
0.364
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9653
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0258
J/mol·K
Ω 参数
0.6047
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
20.842%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2899
越小混合越稳定
VEC
6.091
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-29.550
kJ/mol 且负值为放热混合
熵归一化
0.8787
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-1200575
参考引用
The crystal structure and related material properties of Sc4B12Rh17 were obtained from the Materials Project database (MP-ID: mp-1200575, 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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Sc4B12Rh17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80314400
_cell_length_b 9.23398600
_cell_length_c 16.19886734
_cell_angle_alpha 79.07205429
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4B12Rh17
_chemical_formula_sum 'Sc16 B48 Rh68'
_cell_volume 1586.63272959
_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
Sc Sc0 1 0.62608000 0.99567500 0.75647200 1.0
Sc Sc1 1 0.12608000 0.00432500 0.74352800 1.0
Sc Sc2 1 0.37392000 0.00432500 0.24352800 1.0
Sc Sc3 1 0.87392000 0.99567500 0.25647200 1.0
Sc Sc4 1 0.87618900 0.74734700 0.99917100 1.0
Sc Sc5 1 0.37618900 0.25265300 0.50082900 1.0
Sc Sc6 1 0.12381100 0.25265300 0.00082900 1.0
Sc Sc7 1 0.62381100 0.74734700 0.49917100 1.0
Sc Sc8 1 0.87777100 0.47225400 0.75038800 1.0
Sc Sc9 1 0.37777100 0.52774600 0.74961200 1.0
Sc Sc10 1 0.12222900 0.52774600 0.24961200 1.0
Sc Sc11 1 0.62222900 0.47225400 0.25038800 1.0
Sc Sc12 1 0.86132100 0.22939100 0.51373700 1.0
Sc Sc13 1 0.36132100 0.77060900 0.98626300 1.0
Sc Sc14 1 0.13867900 0.77060900 0.48626300 1.0
Sc Sc15 1 0.63867900 0.22939100 0.01373700 1.0
B B16 1 0.54747200 0.99657300 0.59668400 1.0
B B17 1 0.04747200 0.00342700 0.90331600 1.0
B B18 1 0.45252800 0.00342700 0.40331600 1.0
B B19 1 0.95252800 0.99657300 0.09668400 1.0
B B20 1 0.22571100 0.99459400 0.59088700 1.0
B B21 1 0.72571100 0.00540600 0.90911300 1.0
B B22 1 0.77428900 0.00540600 0.40911300 1.0
B B23 1 0.27428900 0.99459400 0.09088700 1.0
B B24 1 0.87722600 0.95161800 0.70398400 1.0
B B25 1 0.37722600 0.04838200 0.79601600 1.0
B B26 1 0.12277400 0.04838200 0.29601600 1.0
B B27 1 0.62277400 0.95161800 0.20398400 1.0
B B28 1 0.86576500 0.92304700 0.50472700 1.0
B B29 1 0.36576500 0.07695300 0.99527300 1.0
B B30 1 0.13423500 0.07695300 0.49527300 1.0
B B31 1 0.63423500 0.92304700 0.00472700 1.0
B B32 1 0.55218000 0.71158800 0.80010400 1.0
B B33 1 0.05218000 0.28841200 0.69989600 1.0
B B34 1 0.44782000 0.28841200 0.19989600 1.0
B B35 1 0.94782000 0.71158800 0.30010400 1.0
B B36 1 0.88519200 0.69091300 0.85219800 1.0
B B37 1 0.38519200 0.30908700 0.64780200 1.0
B B38 1 0.11480800 0.30908700 0.14780200 1.0
B B39 1 0.61480800 0.69091300 0.35219800 1.0
B B40 1 0.05985200 0.65950800 0.63906900 1.0
B B41 1 0.55985200 0.34049200 0.86093100 1.0
B B42 1 0.94014800 0.34049200 0.36093100 1.0
B B43 1 0.44014800 0.65950800 0.13906900 1.0
B B44 1 0.70267400 0.65795000 0.64900800 1.0
B B45 1 0.20267400 0.34205000 0.85099200 1.0
B B46 1 0.29732600 0.34205000 0.35099200 1.0
B B47 1 0.79732600 0.65795000 0.14900800 1.0
B B48 1 0.87086700 0.57207000 0.50199000 1.0
B B49 1 0.37086700 0.42793000 0.99801000 1.0
B B50 1 0.12913300 0.42793000 0.49801000 1.0
B B51 1 0.62913300 0.57207000 0.00199000 1.0
B B52 1 0.62215900 0.39644500 0.50482200 1.0
B B53 1 0.12215900 0.60355500 0.99517800 1.0
B B54 1 0.37784100 0.60355500 0.49517800 1.0
B B55 1 0.87784100 0.39644500 0.00482200 1.0
B B56 1 0.88131200 0.31387300 0.90656200 1.0
B B57 1 0.38131200 0.68612700 0.59343800 1.0
B B58 1 0.11868800 0.68612700 0.09343800 1.0
B B59 1 0.61868800 0.31387300 0.40656200 1.0
B B60 1 0.70265100 0.28536200 0.70814000 1.0
B B61 1 0.20265100 0.71463800 0.79186000 1.0
B B62 1 0.29734900 0.71463800 0.29186000 1.0
B B63 1 0.79734900 0.28536200 0.20814000 1.0
Rh Rh64 1 0.01285900 0.95759000 0.58895000 1.0
Rh Rh65 1 0.51285900 0.04241000 0.91105000 1.0
Rh Rh66 1 0.98714100 0.04241000 0.41105000 1.0
Rh Rh67 1 0.48714100 0.95759000 0.08895000 1.0
Rh Rh68 1 0.74559600 0.95612400 0.60415400 1.0
Rh Rh69 1 0.24559600 0.04387600 0.89584600 1.0
Rh Rh70 1 0.25440400 0.04387600 0.39584600 1.0
Rh Rh71 1 0.75440400 0.95612400 0.10415400 1.0
Rh Rh72 1 0.87992900 0.93196600 0.83989300 1.0
Rh Rh73 1 0.37992900 0.06803400 0.66010700 1.0
Rh Rh74 1 0.12007100 0.06803400 0.16010700 1.0
Rh Rh75 1 0.62007100 0.93196600 0.33989300 1.0
Rh Rh76 1 0.10906900 0.91337400 0.03474300 1.0
Rh Rh77 1 0.60906900 0.08662600 0.46525700 1.0
Rh Rh78 1 0.89093100 0.08662600 0.96525700 1.0
Rh Rh79 1 0.39093100 0.91337400 0.53474300 1.0
Rh Rh80 1 0.10415500 0.78395900 0.89384900 1.0
Rh Rh81 1 0.60415500 0.21604100 0.60615100 1.0
Rh Rh82 1 0.89584500 0.21604100 0.10615100 1.0
Rh Rh83 1 0.39584500 0.78395900 0.39384900 1.0
Rh Rh84 1 0.64706700 0.78128500 0.91117300 1.0
Rh Rh85 1 0.14706700 0.21871500 0.58882700 1.0
Rh Rh86 1 0.35293300 0.21871500 0.08882700 1.0
Rh Rh87 1 0.85293300 0.78128500 0.41117300 1.0
Rh Rh88 1 0.22766600 0.76809900 0.65599400 1.0
Rh Rh89 1 0.72766600 0.23190100 0.84400600 1.0
Rh Rh90 1 0.77233400 0.23190100 0.34400600 1.0
Rh Rh91 1 0.27233400 0.76809900 0.15599400 1.0
Rh Rh92 1 0.53109800 0.76372200 0.66253300 1.0
Rh Rh93 1 0.03109800 0.23627800 0.83746700 1.0
Rh Rh94 1 0.46890200 0.23627800 0.33746700 1.0
Rh Rh95 1 0.96890200 0.76372200 0.16253300 1.0
Rh Rh96 1 0.00086500 0.75662200 0.74233500 1.0
Rh Rh97 1 0.50086500 0.24337800 0.75766500 1.0
Rh Rh98 1 0.99913500 0.24337800 0.25766500 1.0
Rh Rh99 1 0.49913500 0.75662200 0.24233500 1.0
Rh Rh100 1 0.74988200 0.74710500 0.75671800 1.0
Rh Rh101 1 0.24988200 0.25289500 0.74328200 1.0
Rh Rh102 1 0.25011800 0.25289500 0.24328200 1.0
Rh Rh103 1 0.75011800 0.74710500 0.25671800 1.0
Rh Rh104 1 0.87701200 0.71575700 0.59008400 1.0
Rh Rh105 1 0.37701200 0.28424300 0.90991600 1.0
Rh Rh106 1 0.12298800 0.28424300 0.40991600 1.0
Rh Rh107 1 0.62298800 0.71575700 0.09008400 1.0
Rh Rh108 1 0.50802700 0.53406400 0.90627400 1.0
Rh Rh109 1 0.00802700 0.46593600 0.59372600 1.0
Rh Rh110 1 0.49197300 0.46593600 0.09372600 1.0
Rh Rh111 1 0.99197300 0.53406400 0.40627400 1.0
Rh Rh112 1 0.75433400 0.51054900 0.90944500 1.0
Rh Rh113 1 0.25433400 0.48945100 0.59055500 1.0
Rh Rh114 1 0.24566600 0.48945100 0.09055500 1.0
Rh Rh115 1 0.74566600 0.51054900 0.40944500 1.0
Rh Rh116 1 0.62736500 0.49601100 0.75087800 1.0
Rh Rh117 1 0.12736500 0.50398900 0.74912200 1.0
Rh Rh118 1 0.37263500 0.50398900 0.24912200 1.0
Rh Rh119 1 0.87263500 0.49601100 0.25087800 1.0
Rh Rh120 1 0.50054100 0.49084500 0.59239100 1.0
Rh Rh121 1 0.00054100 0.50915500 0.90760900 1.0
Rh Rh122 1 0.49945900 0.50915500 0.40760900 1.0
Rh Rh123 1 0.99945900 0.49084500 0.09239100 1.0
Rh Rh124 1 0.74470700 0.46330000 0.59650500 1.0
Rh Rh125 1 0.24470700 0.53670000 0.90349500 1.0
Rh Rh126 1 0.25529300 0.53670000 0.40349500 1.0
Rh Rh127 1 0.75529300 0.46330000 0.09650500 1.0
Rh Rh128 1 0.87793500 0.18490300 0.68381600 1.0
Rh Rh129 1 0.37793500 0.81509700 0.81618400 1.0
Rh Rh130 1 0.12206500 0.81509700 0.31618400 1.0
Rh Rh131 1 0.62206500 0.18490300 0.18381600 1.0