Ni11As8
传统材料 TRAMP-ID: mp-28227 · 空间群: P4_12_12 (#92)
基础信息
化学式
Ni11As8
MP-ID
mp-28227
元素数
2
位点数
76
密度
8.1601
g/cm³
体积
1,013.41
ų
晶胞参数 a
6.8161
Å
晶胞参数 b
6.8161
Å
晶胞参数 c
21.8129
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_12_12
点群
422
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
堆积分数
-
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 |
|---|---|---|---|
| 24.22 | 3.6744 | 2.2 | (1,0,5) |
| 27.81 | 3.2077 | 5.3 | (1,0,6) |
| 28.93 | 3.0859 | 4.1 | (2,0,3) |
| 29.30 | 3.0483 | 3.4 | (2,1,0) |
| 29.59 | 3.0189 | 7.9 | (2,1,1) |
| 30.45 | 2.9357 | 5.7 | (2,1,2) |
| 31.57 | 2.8340 | 6.2 | (1,0,7) |
| 31.83 | 2.8112 | 2.1 | (2,1,3) |
| 32.85 | 2.7266 | 13.6 | (0,0,8) |
| 33.36 | 2.6857 | 86.3 | (2,0,5) |
| 35.46 | 2.5316 | 4.1 | (1,0,8) |
| 38.25 | 2.3531 | 20.6 | (2,2,2) |
| 38.54 | 2.3358 | 1.7 | (2,1,6) |
| 39.17 | 2.2997 | 2.4 | (2,0,7) |
| 39.89 | 2.2598 | 1.6 | (3,0,1) |
| 40.56 | 2.2243 | 4.9 | (3,0,2) |
| 41.44 | 2.1790 | 6.3 | (2,1,7) |
| 41.65 | 2.1686 | 8.3 | (3,0,3) |
| 43.13 | 2.0973 | 5.3 | (3,0,4) |
| 44.59 | 2.0322 | 13.1 | (2,1,8) |
| 44.99 | 2.0151 | 4.0 | (3,0,5) |
| 45.14 | 2.0086 | 100.0 | (2,2,6) |
| 45.95 | 1.9751 | 15.1 | (2,0,9) |
| 47.17 | 1.9267 | 1.9 | (3,0,6) |
能量属性
形成能/原子
-0.30794
eV/atom
能量/原子
-13.43736
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-13.4374
eV/atom
体积/原子
13.33
ų
c/a 比
3.2002
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
0.0000
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
Ni · 0.579
元素家族
N/A
溶质分数
0.421
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.742
家族
Ni-based Alloy
基质元素
Ni · 0.579
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-28227
参考引用
The crystal structure and related material properties of Ni11As8 were obtained from the Materials Project database (MP-ID: mp-28227, 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_Ni11As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81609807
_cell_length_b 6.81609807
_cell_length_c 21.81290928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni11As8
_chemical_formula_sum 'Ni44 As32'
_cell_volume 1013.41015995
_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
Ni Ni0 1 0.12296037 0.37327140 0.26829335 1.0
Ni Ni1 1 0.12672860 0.62296037 0.51829335 1.0
Ni Ni2 1 0.87327140 0.37703963 0.01829335 1.0
Ni Ni3 1 0.62296037 0.12672860 0.48170665 1.0
Ni Ni4 1 0.37703963 0.87327140 0.98170665 1.0
Ni Ni5 1 0.87703963 0.62672860 0.76829335 1.0
Ni Ni6 1 0.37327140 0.12296037 0.73170665 1.0
Ni Ni7 1 0.62672860 0.87703963 0.23170665 1.0
Ni Ni8 1 0.37776233 0.37776233 0.00000000 1.0
Ni Ni9 1 0.12223767 0.87776233 0.25000000 1.0
Ni Ni10 1 0.87776233 0.12223767 0.75000000 1.0
Ni Ni11 1 0.62223767 0.62223767 0.50000000 1.0
Ni Ni12 1 0.12720404 0.57064376 0.17239661 1.0
Ni Ni13 1 0.92935624 0.62720404 0.42239661 1.0
Ni Ni14 1 0.07064376 0.37279596 0.92239661 1.0
Ni Ni15 1 0.62720404 0.92935624 0.57760339 1.0
Ni Ni16 1 0.37279596 0.07064376 0.07760339 1.0
Ni Ni17 1 0.87279596 0.42935624 0.67239661 1.0
Ni Ni18 1 0.57064376 0.12720404 0.82760339 1.0
Ni Ni19 1 0.42935624 0.87279596 0.32760339 1.0
Ni Ni20 1 0.62197980 0.56399063 0.17217041 1.0
Ni Ni21 1 0.93600937 0.12197980 0.42217041 1.0
Ni Ni22 1 0.06399063 0.87802020 0.92217041 1.0
Ni Ni23 1 0.12197980 0.93600937 0.57782959 1.0
Ni Ni24 1 0.87802020 0.06399063 0.07782959 1.0
Ni Ni25 1 0.37802020 0.43600937 0.67217041 1.0
Ni Ni26 1 0.56399063 0.62197980 0.82782959 1.0
Ni Ni27 1 0.43600937 0.37802020 0.32782959 1.0
Ni Ni28 1 0.37287820 0.68213696 0.07837767 1.0
Ni Ni29 1 0.81786304 0.87287820 0.32837767 1.0
Ni Ni30 1 0.18213696 0.12712180 0.82837767 1.0
Ni Ni31 1 0.87287820 0.81786304 0.67162233 1.0
Ni Ni32 1 0.12712180 0.18213696 0.17162233 1.0
Ni Ni33 1 0.62712180 0.31786304 0.57837767 1.0
Ni Ni34 1 0.68213696 0.37287820 0.92162233 1.0
Ni Ni35 1 0.31786304 0.62712180 0.42162233 1.0
Ni Ni36 1 0.87782361 0.69059786 0.07810409 1.0
Ni Ni37 1 0.80940214 0.37782361 0.32810409 1.0
Ni Ni38 1 0.19059786 0.62217639 0.82810409 1.0
Ni Ni39 1 0.37782361 0.80940214 0.67189591 1.0
Ni Ni40 1 0.62217639 0.19059786 0.17189591 1.0
Ni Ni41 1 0.12217639 0.30940214 0.57810409 1.0
Ni Ni42 1 0.69059786 0.87782361 0.92189591 1.0
Ni Ni43 1 0.30940214 0.12217639 0.42189591 1.0
As As44 1 0.12203949 0.12203949 0.00000000 1.0
As As45 1 0.37796051 0.62203949 0.25000000 1.0
As As46 1 0.62203949 0.37796051 0.75000000 1.0
As As47 1 0.87796051 0.87796051 0.50000000 1.0
As As48 1 0.63052029 0.63052029 0.00000000 1.0
As As49 1 0.86947971 0.13052029 0.25000000 1.0
As As50 1 0.13052029 0.86947971 0.75000000 1.0
As As51 1 0.36947971 0.36947971 0.50000000 1.0
As As52 1 0.63039661 0.12181391 0.00019623 1.0
As As53 1 0.37818609 0.13039661 0.25019623 1.0
As As54 1 0.62181391 0.86960339 0.75019623 1.0
As As55 1 0.13039661 0.37818609 0.74980377 1.0
As As56 1 0.86960339 0.62181391 0.24980377 1.0
As As57 1 0.36960339 0.87818609 0.50019623 1.0
As As58 1 0.12181391 0.63039661 0.99980377 1.0
As As59 1 0.87818609 0.36960339 0.49980377 1.0
As As60 1 0.87391990 0.37719534 0.12520913 1.0
As As61 1 0.12280466 0.37391990 0.37520913 1.0
As As62 1 0.87719534 0.62608010 0.87520913 1.0
As As63 1 0.37391990 0.12280466 0.62479087 1.0
As As64 1 0.62608010 0.87719534 0.12479087 1.0
As As65 1 0.12608010 0.62280466 0.62520913 1.0
As As66 1 0.37719534 0.87391990 0.87479087 1.0
As As67 1 0.62280466 0.12608010 0.37479087 1.0
As As68 1 0.12432528 0.87631984 0.12853394 1.0
As As69 1 0.62368016 0.62432528 0.37853394 1.0
As As70 1 0.37631984 0.37567472 0.87853394 1.0
As As71 1 0.62432528 0.62368016 0.62146606 1.0
As As72 1 0.37567472 0.37631984 0.12146606 1.0
As As73 1 0.87567472 0.12368016 0.62853394 1.0
As As74 1 0.87631984 0.12432528 0.87146606 1.0
As As75 1 0.12368016 0.87567472 0.37146606 1.0
