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W

Alexandria ALEX

Alex-ID: agm005246568 · 空间群: P2/m (#10)

基础信息

化学式
W
Alex-ID
agm005246568
元素数
1
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
361.79
ų
晶胞参数 a
2.6070
Å
晶胞参数 b
9.4831
Å
晶胞参数 c
14.8937
Å
α 角
79.28
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
W
W
20.00 · 100.0%

能量与稳定性

凸包上方能量
1.1809
eV/atom
形成能
1.1809
eV/atom
校正后总能量
-235.4457
eV
原始总能量
-235.4457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
13.4454
总磁矩
0.0000
μB

其他信息

原型 ID

A_366_spg10

分解产物

W

计算时间

2023-05-08 15:20:56.654465

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: agm005246568).

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 agm005246568
data_agm005246568
_cell_length_a     2.60705
_cell_length_b     9.48311
_cell_length_c     14.89369
_cell_angle_alpha  79.28074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.79052
_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
  W1 W 0.50000 0.64368 0.97675 1.00000
  W2 W 0.50000 0.35632 0.02325 1.00000
  W3 W 0.50000 0.93238 0.92870 1.00000
  W4 W 0.50000 0.06762 0.07130 1.00000
  W5 W 0.50000 0.22446 0.87684 1.00000
  W6 W 0.50000 0.77554 0.12316 1.00000
  W7 W 0.50000 0.51213 0.82824 1.00000
  W8 W 0.50000 0.48787 0.17176 1.00000
  W9 W 0.50000 0.79869 0.78238 1.00000
  W10 W 0.50000 0.20131 0.21762 1.00000
  W11 W 0.50000 0.09049 0.73511 1.00000
  W12 W 0.50000 0.90951 0.26489 1.00000
  W13 W 0.50000 0.38090 0.68191 1.00000
  W14 W 0.50000 0.61910 0.31809 1.00000
  W15 W 0.50000 0.66442 0.63439 1.00000
  W16 W 0.50000 0.33558 0.36561 1.00000
  W17 W 0.50000 0.95303 0.59129 1.00000
  W18 W 0.50000 0.04697 0.40871 1.00000
  W19 W 0.50000 0.24166 0.54430 1.00000
  W20 W 0.50000 0.75834 0.45570 1.00000
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