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SrCaAgSe3

Alexandria ALEX

Alex-ID: agm002204011 · 空间群: Cmcm (#63)

基础信息

化学式
SrCaAgSe3
Alex-ID
agm002204011
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
320.58
ų
晶胞参数 a
4.2426
Å
晶胞参数 b
7.2854
Å
晶胞参数 c
10.8423
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.94
°

组成

元素组成(原子分数)
组成信息
化学式
SrCaAgSe3
Sr
2.00 · 16.7%
Ca
2.00 · 16.7%
Se
6.00 · 50.0%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1167
eV/atom
形成能
-1.2668
eV/atom
校正后总能量
-49.2303
eV
原始总能量
-49.2303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
11.7089
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

SrSe Sr(AgSe)2 CaSe AgSe2

计算时间

2018-07-17 04:07:04

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: agm002204011).

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 agm002204011
data_agm002204011
_cell_length_a     4.24260
_cell_length_b     7.28537
_cell_length_c     10.84229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.94276
_cell_volume       320.57728
_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
  Sr1 Sr 0.75639 0.51273 0.25000 1.00000
  Sr2 Sr 0.24361 0.48727 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.64523 0.29011 0.56678 1.00000
  Se2 Se 0.35477 0.70989 0.43322 1.00000
  Se3 Se 0.35477 0.70989 0.06678 1.00000
  Se4 Se 0.91021 0.82053 0.75000 1.00000
  Se5 Se 0.08979 0.17947 0.25000 1.00000
  Se6 Se 0.64523 0.29011 0.93322 1.00000
  Ag1 Ag 0.47793 0.95595 0.25000 1.00000
  Ag2 Ag 0.52207 0.04405 0.75000 1.00000
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