导航

HEAS Data Platform · 材料科学计算数据库

PmErSeO2

Alexandria ALEX

Alex-ID: agm005010075 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
PmErSeO2
Alex-ID
agm005010075
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
194.83
ų
晶胞参数 a
4.0589
Å
晶胞参数 b
6.5746
Å
晶胞参数 c
7.6813
Å
α 角
108.11
°
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
PmErSeO2
Pm
2.00 · 20.0%
Er
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-3.3588
eV/atom
校正后总能量
-79.0290
eV
原始总能量
-76.2198
eV

电子结构

间接带隙
2.5574
eV
直接带隙
2.8405
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1753_spg11

分解产物

Er2SeO2 Pm2SeO2

计算时间

2022-07-04 22:14:30.253325

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: agm005010075).

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 agm005010075
data_agm005010075
_cell_length_a     4.05889
_cell_length_b     6.57459
_cell_length_c     7.68129
_cell_angle_alpha  108.10979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.82517
_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 0.25000 0.68857 0.92788 1.00000
  Pm2 Pm 0.75000 0.31143 0.07212 1.00000
  Er1 Er 0.25000 0.67107 0.41950 1.00000
  Er2 Er 0.75000 0.32893 0.58050 1.00000
  Se1 Se 0.25000 0.04596 0.75325 1.00000
  Se2 Se 0.75000 0.95404 0.24675 1.00000
  O1 O 0.75000 0.51622 0.38707 1.00000
  O2 O 0.25000 0.48378 0.61293 1.00000
  O3 O 0.75000 0.51659 0.87150 1.00000
  O4 O 0.25000 0.48341 0.12850 1.00000
获取直接链接