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NbPtRh5W2

Alexandria ALEX

Alex-ID: agm005175965 · 空间群: I4/mcm (#140)

基础信息

化学式
NbPtRh5W2
Alex-ID
agm005175965
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
298.25
ų
晶胞参数 a
7.3674
Å
晶胞参数 b
7.3674
Å
晶胞参数 c
7.5718
Å
α 角
119.11
°
β 角
119.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbPtRh5W2
Nb
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%
W
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.7031
eV/atom
形成能
0.3125
eV/atom
校正后总能量
-152.0180
eV
原始总能量
-152.0180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.0514
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

NbPtRh2 W Rh2W

计算时间

2023-01-16 12:22:59.597045

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005175965).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005175965
data_agm005175965
_cell_length_a     7.36742
_cell_length_b     7.36742
_cell_length_c     7.57179
_cell_angle_alpha  119.11112
_cell_angle_beta   119.11112
_cell_angle_gamma  90.00000
_cell_volume       298.25022
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.25000 0.25000 0.50000 1.00000
  Nb2 Nb 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.92449 0.42449 0.26230 1.00000
  Rh2 Rh 0.66219 0.16219 0.73770 1.00000
  Rh3 Rh 0.07551 0.57551 0.73770 1.00000
  Rh4 Rh 0.16219 0.07551 0.73770 1.00000
  Rh5 Rh 0.57551 0.66219 0.73770 1.00000
  Rh6 Rh 0.83781 0.92449 0.26230 1.00000
  Rh7 Rh 0.42449 0.33781 0.26230 1.00000
  Rh8 Rh 0.33781 0.83781 0.26230 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
  W1 W 0.11491 0.38509 0.00000 1.00000
  W2 W 0.61491 0.11491 1.00000 1.00000
  W3 W 0.38509 0.88509 0.00000 1.00000
  W4 W 0.88509 0.61491 0.00000 1.00000
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