基础信息
化学式
Sm6Al43V4
MP-ID
mp-1208892
元素数
3
位点数
106
密度
4.0058
g/cm³
体积
1,878.80
ų
晶胞参数 a
11.0501
Å
晶胞参数 b
11.0501
Å
晶胞参数 c
17.7672
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mcm
点群
6/mmm
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）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.24 | 9.5696 | 22.7 | (1,0,-1,0) |
| 9.96 | 8.8836 | 5.4 | (0,0,0,2) |
| 13.60 | 6.5107 | 4.6 | (1,0,-1,2) |
| 16.04 | 5.5250 | 13.2 | (2,-1,-1,0) |
| 16.80 | 5.2758 | 16.5 | (2,-1,-1,1) |
| 18.54 | 4.7848 | 100.0 | (2,0,-2,0) |
| 19.99 | 4.4418 | 8.7 | (0,0,0,4) |
| 21.09 | 4.2126 | 34.6 | (2,0,-2,2) |
| 22.00 | 4.0400 | 1.4 | (2,-1,-1,3) |
| 22.06 | 4.0290 | 18.5 | (1,0,-1,4) |
| 24.61 | 3.6170 | 13.7 | (3,-1,-2,0) |
| 25.73 | 3.4618 | 7.1 | (2,-1,-1,4) |
| 27.40 | 3.2554 | 60.2 | (2,0,-2,4) |
| 27.97 | 3.1899 | 3.8 | (3,0,-3,0) |
| 28.92 | 3.0868 | 16.1 | (3,-1,-2,3) |
| 29.90 | 2.9887 | 2.2 | (2,-1,-1,5) |
| 30.18 | 2.9612 | 10.0 | (0,0,0,6) |
| 31.63 | 2.8289 | 4.6 | (1,0,-1,6) |
| 31.91 | 2.8047 | 12.3 | (3,-1,-2,4) |
| 32.41 | 2.7625 | 12.1 | (2,2,-4,0) |
| 32.41 | 2.7625 | 24.3 | (4,-2,-2,0) |
| 33.77 | 2.6541 | 3.3 | (3,1,-4,0) |
| 33.77 | 2.6541 | 6.6 | (4,-1,-3,0) |
| 33.98 | 2.6379 | 8.7 | (4,-2,-2,2) |
能量属性
形成能/原子
-0.31302
eV/atom
能量/原子
-4.57165
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.5716
eV/atom
体积/原子
17.72
ų
c/a 比
1.6079
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
0.0077
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Al · 0.811
元素家族
N/A
溶质分数
0.189
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.800
家族
Al-based Alloy
基质元素
Al · 0.811
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-1208892
参考引用
The crystal structure and related material properties of Sm6Al43V4 were obtained from the Materials Project database (MP-ID: mp-1208892, 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_Sm6Al43V4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05007291
_cell_length_b 11.05007291
_cell_length_c 17.76720997
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999817
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6Al43V4
_chemical_formula_sum 'Sm12 Al86 V8'
_cell_volume 1878.79831500
_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
Sm Sm0 1 0.47081795 0.47081795 0.90436679 1.0
Sm Sm1 1 0.52918205 0.52918205 0.09563321 1.0
Sm Sm2 1 0.00000000 0.52918205 0.90436679 1.0
Sm Sm3 1 0.52918205 0.52918205 0.40436679 1.0
Sm Sm4 1 0.00000000 0.52918205 0.59563321 1.0
Sm Sm5 1 1.00000000 0.47081795 0.09563321 1.0
Sm Sm6 1 0.47081795 0.47081795 0.59563321 1.0
Sm Sm7 1 1.00000000 0.47081795 0.40436679 1.0
Sm Sm8 1 0.52918205 0.00000000 0.90436679 1.0
Sm Sm9 1 0.47081795 1.00000000 0.09563321 1.0
Sm Sm10 1 0.47081795 1.00000000 0.40436679 1.0
Sm Sm11 1 0.52918205 0.00000000 0.59563321 1.0
Al Al12 1 0.85405790 0.45167012 0.75000000 1.0
Al Al13 1 0.14594210 0.54832988 0.25000000 1.0
Al Al14 1 0.59761222 0.14594210 0.75000000 1.0
Al Al15 1 0.40238778 0.54832988 0.75000000 1.0
Al Al16 1 0.40238778 0.85405790 0.25000000 1.0
Al Al17 1 0.59761222 0.45167012 0.25000000 1.0
Al Al18 1 0.54832988 0.40238778 0.75000000 1.0
Al Al19 1 0.45167012 0.85405790 0.75000000 1.0
Al Al20 1 0.45167012 0.59761222 0.25000000 1.0
Al Al21 1 0.54832988 0.14594210 0.25000000 1.0
Al Al22 1 0.14594210 0.59761222 0.75000000 1.0
Al Al23 1 0.85405790 0.40238778 0.25000000 1.0
Al Al24 1 0.84459928 0.84459928 0.38419516 1.0
Al Al25 1 0.15540072 0.15540072 0.61580484 1.0
Al Al26 1 0.00000000 0.15540072 0.38419516 1.0
Al Al27 1 0.15540072 0.15540072 0.88419516 1.0
Al Al28 1 0.00000000 0.15540072 0.11580484 1.0
Al Al29 1 1.00000000 0.84459928 0.61580484 1.0
Al Al30 1 0.84459928 0.84459928 0.11580484 1.0
Al Al31 1 1.00000000 0.84459928 0.88419516 1.0
Al Al32 1 0.15540072 0.00000000 0.38419516 1.0
Al Al33 1 0.84459928 1.00000000 0.61580484 1.0
Al Al34 1 0.84459928 1.00000000 0.88419516 1.0
Al Al35 1 0.15540072 0.00000000 0.11580484 1.0
Al Al36 1 0.75294446 0.24705554 -0.00000000 1.0
Al Al37 1 0.24705554 0.75294446 -0.00000000 1.0
Al Al38 1 0.49411108 0.24705554 -0.00000000 1.0
Al Al39 1 0.24705554 0.75294446 0.50000000 1.0
Al Al40 1 0.50588892 0.75294446 0.50000000 1.0
Al Al41 1 0.50588892 0.75294446 -0.00000000 1.0
Al Al42 1 0.75294446 0.24705554 0.50000000 1.0
Al Al43 1 0.49411108 0.24705554 0.50000000 1.0
Al Al44 1 0.75294446 0.50588892 -0.00000000 1.0
Al Al45 1 0.24705554 0.49411108 -0.00000000 1.0
Al Al46 1 0.24705554 0.49411108 0.50000000 1.0
Al Al47 1 0.75294446 0.50588892 0.50000000 1.0
Al Al48 1 0.85519243 0.85519243 0.75000000 1.0
Al Al49 1 0.14480757 0.14480757 0.25000000 1.0
Al Al50 1 0.00000000 0.14480757 0.75000000 1.0
Al Al51 1 1.00000000 0.85519243 0.25000000 1.0
Al Al52 1 0.14480757 0.00000000 0.75000000 1.0
Al Al53 1 0.85519243 1.00000000 0.25000000 1.0
Al Al54 1 0.66666700 0.33333300 0.87209501 1.0
Al Al55 1 0.33333300 0.66666700 0.12790499 1.0
Al Al56 1 0.33333300 0.66666700 0.37209501 1.0
Al Al57 1 0.33333300 0.66666700 0.62790499 1.0
Al Al58 1 0.66666700 0.33333300 0.62790499 1.0
Al Al59 1 0.66666700 0.33333300 0.37209501 1.0
Al Al60 1 0.66666700 0.33333300 0.12790499 1.0
Al Al61 1 0.33333300 0.66666700 0.87209501 1.0
Al Al62 1 0.74888542 0.74888542 0.97028036 1.0
Al Al63 1 0.25111458 0.25111458 0.02971964 1.0
Al Al64 1 0.00000000 0.25111458 0.97028036 1.0
Al Al65 1 0.25111458 0.25111458 0.47028036 1.0
Al Al66 1 0.00000000 0.25111458 0.52971964 1.0
Al Al67 1 1.00000000 0.74888542 0.02971964 1.0
Al Al68 1 0.74888542 0.74888542 0.52971964 1.0
Al Al69 1 1.00000000 0.74888542 0.47028036 1.0
Al Al70 1 0.25111458 0.00000000 0.97028036 1.0
Al Al71 1 0.74888542 1.00000000 0.02971964 1.0
Al Al72 1 0.74888542 1.00000000 0.47028036 1.0
Al Al73 1 0.25111458 0.00000000 0.52971964 1.0
Al Al74 1 0.84245877 0.23367510 0.83345774 1.0
Al Al75 1 0.15754123 0.76632490 0.16654226 1.0
Al Al76 1 0.39121633 0.15754123 0.83345774 1.0
Al Al77 1 0.15754123 0.76632490 0.33345774 1.0
Al Al78 1 0.60878367 0.76632490 0.66654226 1.0
Al Al79 1 0.60878367 0.84245877 0.16654226 1.0
Al Al80 1 0.84245877 0.23367510 0.66654226 1.0
Al Al81 1 0.39121633 0.23367510 0.33345774 1.0
Al Al82 1 0.76632490 0.60878367 0.83345774 1.0
Al Al83 1 0.60878367 0.84245877 0.33345774 1.0
Al Al84 1 0.23367510 0.84245877 0.66654226 1.0
Al Al85 1 0.23367510 0.39121633 0.16654226 1.0
Al Al86 1 0.39121633 0.15754123 0.66654226 1.0
Al Al87 1 0.76632490 0.15754123 0.33345774 1.0
Al Al88 1 0.39121633 0.23367510 0.16654226 1.0
Al Al89 1 0.60878367 0.76632490 0.83345774 1.0
Al Al90 1 0.23367510 0.39121633 0.33345774 1.0
Al Al91 1 0.76632490 0.15754123 0.16654226 1.0
Al Al92 1 0.76632490 0.60878367 0.66654226 1.0
Al Al93 1 0.23367510 0.84245877 0.83345774 1.0
Al Al94 1 0.15754123 0.39121633 0.66654226 1.0
Al Al95 1 0.84245877 0.60878367 0.33345774 1.0
Al Al96 1 0.84245877 0.60878367 0.16654226 1.0
Al Al97 1 0.15754123 0.39121633 0.83345774 1.0
V V98 1 0.00000000 0.00000000 -0.00000000 1.0
V V99 1 0.00000000 0.00000000 0.50000000 1.0
V V100 1 0.26813620 0.26813620 0.75000000 1.0
V V101 1 0.73186380 0.73186380 0.25000000 1.0
V V102 1 1.00000000 0.73186380 0.75000000 1.0
V V103 1 0.00000000 0.26813620 0.25000000 1.0
V V104 1 0.73186380 1.00000000 0.75000000 1.0
V V105 1 0.26813620 0.00000000 0.25000000 1.0
