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Ca3Y(ErSe3)2

Alexandria ALEX

Alex-ID: agm004628486 · 空间群: C2/m (#12)

基础信息

化学式
Ca3Y(ErSe3)2
Alex-ID
agm004628486
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
296.70
ų
晶胞参数 a
7.0919
Å
晶胞参数 b
7.0919
Å
晶胞参数 c
7.2085
Å
α 角
99.47
°
β 角
99.47
°
γ 角
119.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Y(ErSe3)2
Ca
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0162
eV/atom
形成能
-1.8591
eV/atom
校正后总能量
-64.8477
eV
原始总能量
-64.8477
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
4.3997
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

YErSe2 CaSe ErSe

计算时间

2022-06-26 15:45:42.205049

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: agm004628486).

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 agm004628486
data_agm004628486
_cell_length_a     7.09187
_cell_length_b     7.09187
_cell_length_c     7.20851
_cell_angle_alpha  99.46805
_cell_angle_beta   99.46805
_cell_angle_gamma  119.94342
_cell_volume       296.69768
_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
  Ca1 Ca 0.16580 0.83420 0.50000 1.00000
  Ca2 Ca 0.83420 0.16580 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33308 0.66692 0.00000 1.00000
  Er2 Er 0.66692 0.33308 0.00000 1.00000
  Se1 Se 0.91868 0.58247 0.75610 1.00000
  Se2 Se 0.74485 0.74485 0.24353 1.00000
  Se3 Se 0.08132 0.41753 0.24390 1.00000
  Se4 Se 0.58247 0.91868 0.75610 1.00000
  Se5 Se 0.25515 0.25515 0.75647 1.00000
  Se6 Se 0.41753 0.08132 0.24390 1.00000
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