Pm2SeO2

Alexandria ALEX

Alex-ID: agm003397331 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pm2SeO2

Alex-ID

agm003397331

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

421.97

Å³

晶胞参数 a

6.6950

晶胞参数 b

7.6506

晶胞参数 c

8.5790

α 角

90.00

β 角

73.80

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm2SeO2

8.00 · 40.0%

4.00 · 20.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.2360

eV/atom

形成能

-3.0821

eV/atom

校正后总能量

-153.2742

原始总能量

-147.6559

电子结构

间接带隙

2.1045

直接带隙

2.1835

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_1970_spg14

分解产物

Pm2SeO2

计算时间

2022-02-11 11:04:44.050957

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: agm003397331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003397331
data_agm003397331
_cell_length_a     6.69503
_cell_length_b     7.65056
_cell_length_c     8.57899
_cell_angle_alpha  90.00000
_cell_angle_beta   73.80012
_cell_angle_gamma  90.00000
_cell_volume       421.97467
_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 0.65720 0.88428 0.09580 1.00000
  Pm2 Pm 0.15720 0.61572 0.09580 1.00000
  Pm3 Pm 0.84280 0.38428 0.90420 1.00000
  Pm4 Pm 0.34280 0.11572 0.90420 1.00000
  Pm5 Pm 0.78270 0.37035 0.47717 1.00000
  Pm6 Pm 0.28270 0.12965 0.47717 1.00000
  Pm7 Pm 0.71730 0.87035 0.52283 1.00000
  Pm8 Pm 0.21730 0.62965 0.52283 1.00000
  Se1 Se 0.48389 0.42483 0.26798 1.00000
  Se2 Se 0.51611 0.57517 0.73202 1.00000
  Se3 Se 0.98389 0.07517 0.26798 1.00000
  Se4 Se 0.01611 0.92483 0.73202 1.00000
  O1 O 0.63289 0.14875 0.97480 1.00000
  O2 O 0.13289 0.35125 0.97480 1.00000
  O3 O 0.86711 0.64875 0.02520 1.00000
  O4 O 0.36711 0.85125 0.02520 1.00000
  O5 O 0.96598 0.62965 0.38475 1.00000
  O6 O 0.46598 0.87035 0.38475 1.00000
  O7 O 0.53402 0.12965 0.61525 1.00000
  O8 O 0.03402 0.37035 0.61525 1.00000

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