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Sm6As13Rh20

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3322779 · 空间群: P-6 (#174)

Materials Project API

基础信息

化学式
Sm6As13Rh20
MP-ID
mp-3322779
元素数
3
位点数
39
密度
9.9561
g/cm³
体积
656.18
ų
晶胞参数 a
13.8073
Å
晶胞参数 b
13.8073
Å
晶胞参数 c
3.9744
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6
点群
-6
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405

X 射线衍射

衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
2θd (Å)Ihkl
12.82 6.9037 1.7 (2,-1,-1,0)
26.88 3.3164 1.8 (4,-1,-3,0)
26.94 3.3098 1.2 (2,0,-2,1)
29.89 2.9894 1.4 (4,0,-4,0)
29.94 2.9846 2.1 (3,-1,-2,1)
31.80 2.8144 3.1 (3,0,-3,1)
32.64 2.7432 7.6 (5,-2,-3,0)
34.37 2.6093 7.8 (5,-1,-4,0)
34.41 2.6061 14.2 (4,-2,-2,1)
35.25 2.5464 100.0 (4,-1,-3,1)
37.61 2.3915 1.1 (5,0,-5,0)
37.65 2.3890 11.1 (4,0,-4,1)
39.15 2.3012 1.4 (3,3,-6,0)
39.89 2.2598 9.1 (6,-2,-4,0)
39.93 2.2577 10.7 (5,-2,-3,1)
41.39 2.1813 2.5 (5,-1,-4,1)
41.39 2.1813 1.3 (1,4,-5,1)
42.07 2.1476 2.9 (6,-1,-5,0)
42.07 2.1476 5.8 (5,1,-6,0)
44.20 2.0491 2.0 (5,0,-5,1)
45.65 1.9872 26.3 (0,0,0,2)
46.18 1.9658 2.3 (7,-3,-4,0)
46.21 1.9644 9.3 (6,-2,-4,1)
47.48 1.9147 10.3 (7,-2,-5,0)
获取直接链接

能量属性

形成能/原子
-0.92148
eV/atom
能量/原子
-22.77584
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-22.7758
eV/atom
体积/原子
16.83
ų
c/a 比
0.2879

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
0.0190
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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 · 0.513
元素家族
N/A
溶质分数
0.487
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.448
家族
Rh-rich Multi-Component
基质元素
Rh · 0.513

关联任务

关联的计算任务 ID（1 个）
aaahhbjf

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-3322779
参考引用

The crystal structure and related material properties of Sm6As13Rh20 were obtained from the Materials Project database (MP-ID: mp-3322779, 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
原始 CIF 数据 
# generated using pymatgen
data_Sm6As13Rh20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.80732315
_cell_length_b   13.80732224
_cell_length_c   3.97441766
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6As13Rh20
_chemical_formula_sum   'Sm6 As13 Rh20'
_cell_volume   656.18013085
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.18844941  0.47008252  0.00000000  1.0
  Sm  Sm1  1  0.52991748  0.71836689  0.00000000  1.0
  Sm  Sm2  1  0.28163311  0.81155059  0.00000000  1.0
  Sm  Sm3  1  0.71902886  0.18855508  0.50000000  1.0
  Sm  Sm4  1  0.81144492  0.53047478  0.50000000  1.0
  Sm  Sm5  1  0.46952522  0.28097114  0.50000000  1.0
  As  As6  1  0.38741369  0.52545952  0.50000000  1.0
  As  As7  1  0.47454048  0.86195417  0.50000000  1.0
  As  As8  1  0.13804583  0.61258631  0.50000000  1.0
  As  As9  1  0.05034972  0.28064194  0.50000000  1.0
  As  As10  1  0.71935806  0.76970878  0.50000000  1.0
  As  As11  1  0.23029122  0.94965028  0.50000000  1.0
  As  As12  1  0.52543629  0.13872490  0.00000000  1.0
  As  As13  1  0.86127510  0.38671039  0.00000000  1.0
  As  As14  1  0.61328961  0.47456371  0.00000000  1.0
  As  As15  1  0.77017087  0.05310851  0.00000000  1.0
  As  As16  1  0.94689149  0.71706236  0.00000000  1.0
  As  As17  1  0.28293764  0.22982913  0.00000000  1.0
  As  As18  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh19  1  0.09588753  0.19678528  0.00000000  1.0
  Rh  Rh20  1  0.80321472  0.89910226  0.00000000  1.0
  Rh  Rh21  1  0.10089774  0.90411247  0.00000000  1.0
  Rh  Rh22  1  0.33333300  0.66666700  0.50000000  1.0
  Rh  Rh23  1  0.90515751  0.08723297  0.50000000  1.0
  Rh  Rh24  1  0.91276703  0.81792454  0.50000000  1.0
  Rh  Rh25  1  0.18207546  0.09484249  0.50000000  1.0
  Rh  Rh26  1  0.66666700  0.33333300  0.00000000  1.0
  Rh  Rh27  1  0.41641058  0.43977307  0.00000000  1.0
  Rh  Rh28  1  0.56022693  0.97663751  0.00000000  1.0
  Rh  Rh29  1  0.02336249  0.58358942  0.00000000  1.0
  Rh  Rh30  1  0.25141762  0.32717928  0.50000000  1.0
  Rh  Rh31  1  0.67282072  0.92423834  0.50000000  1.0
  Rh  Rh32  1  0.07576166  0.74858238  0.50000000  1.0
  Rh  Rh33  1  0.43877277  0.02268302  0.50000000  1.0
  Rh  Rh34  1  0.97731698  0.41608975  0.50000000  1.0
  Rh  Rh35  1  0.58391025  0.56122723  0.50000000  1.0
  Rh  Rh36  1  0.92117564  0.24830212  0.00000000  1.0
  Rh  Rh37  1  0.75169788  0.67287352  0.00000000  1.0
  Rh  Rh38  1  0.32712648  0.07882436  0.00000000  1.0
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