导航

HEAS Data Platform · 材料科学计算数据库

Er3CuSe2

Alexandria ALEX

Alex-ID: agm005756463 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er3CuSe2
Alex-ID
agm005756463
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
279.10
ų
晶胞参数 a
6.9059
Å
晶胞参数 b
6.9059
Å
晶胞参数 c
7.1589
Å
α 角
99.27
°
β 角
99.27
°
γ 角
120.24
°

组成

元素组成（原子分数）
组成信息
化学式
Er3CuSe2
Er
6.00 · 50.0%
Cu
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-1.1905
eV/atom
校正后总能量
-63.9459
eV
原始总能量
-63.9459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
6.7469
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Er6CuSe5 ErCu

计算时间

2023-08-17 16:33:02.994935

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: agm005756463).

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 agm005756463
data_agm005756463
_cell_length_a     6.90585
_cell_length_b     6.90585
_cell_length_c     7.15892
_cell_angle_alpha  99.26835
_cell_angle_beta   99.26831
_cell_angle_gamma  120.24455
_cell_volume       279.10181
_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
  Er1 Er 0.59466 0.92799 0.76011 1.00000
  Er2 Er 0.07201 0.40534 0.23989 1.00000
  Er3 Er 0.91160 0.58553 0.75877 1.00000
  Er4 Er 0.25221 0.24492 0.75877 1.00000
  Er5 Er 0.41447 0.08841 0.24123 1.00000
  Er6 Er 0.75508 0.74779 0.24123 1.00000
  Cu1 Cu 0.00154 0.99846 1.00000 1.00000
  Cu2 Cu 0.66512 0.33488 0.00000 1.00000
  Se1 Se 0.83334 0.16666 0.50000 1.00000
  Se2 Se 0.33333 0.66666 0.00000 1.00000
  Se3 Se 0.17235 0.82764 0.50000 1.00000
  Se4 Se 0.49432 0.50569 0.50000 1.00000
获取直接链接