导航

HEAS Data Platform · 材料科学计算数据库

Pm4WO10

Alexandria ALEX

Alex-ID: agm005994600 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Pm4WO10
Alex-ID
agm005994600
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
203.04
ų
晶胞参数 a
5.4962
Å
晶胞参数 b
6.6703
Å
晶胞参数 c
6.6703
Å
α 角
80.23
°
β 角
65.67
°
γ 角
65.67
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4WO10
Pm
4.00 · 26.7%
W
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.2409
eV/atom
形成能
-3.0396
eV/atom
校正后总能量
-127.1312
eV
原始总能量
-115.7573
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
9.8500
总磁矩
1.9496
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Pm2WO6 PmO2

计算时间

2023-08-08 10:10:49.862071

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: agm005994600).

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 agm005994600
data_agm005994600
_cell_length_a     5.49620
_cell_length_b     6.67031
_cell_length_c     6.67031
_cell_angle_alpha  80.22754
_cell_angle_beta   65.67009
_cell_angle_gamma  65.67009
_cell_volume       203.03511
_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
  Pm1 Pm 0.40171 0.79466 0.40193 1.00000
  Pm2 Pm 0.80364 0.59807 0.79466 1.00000
  Pm3 Pm 0.19636 0.40193 0.20534 1.00000
  Pm4 Pm 0.59829 0.20534 0.59807 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68588 0.26969 0.91678 1.00000
  O3 O 0.04443 0.08322 0.26969 1.00000
  O4 O 0.39734 0.91678 0.73031 1.00000
  O5 O 0.87235 0.73031 0.08322 1.00000
  O6 O 0.31412 0.73031 0.08322 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12765 0.26969 0.91678 1.00000
  O9 O 0.60266 0.08322 0.26969 1.00000
  O10 O 0.95557 0.91678 0.73031 1.00000
获取直接链接