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Cs2ZrCuSe4

Alexandria ALEX

Alex-ID: agm004765733 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Cs2ZrCuSe4
Alex-ID
agm004765733
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
530.89
ų
晶胞参数 a
8.3547
Å
晶胞参数 b
8.3548
Å
晶胞参数 c
7.6805
Å
α 角
90.57
°
β 角
90.57
°
γ 角
97.96
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2ZrCuSe4
Cs
4.00 · 25.0%
Zr
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2475
eV/atom
形成能
-0.8445
eV/atom
校正后总能量
-70.2786
eV
原始总能量
-70.2786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.3533
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_470_spg15

分解产物

Cs2ZrSe3 CsZrCuSe3 Cs4Zr3Se14 Cs(CuSe)3

计算时间

2022-07-14 08:43:03.132274

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: agm004765733).

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 agm004765733
data_agm004765733
_cell_length_a     8.35470
_cell_length_b     8.35485
_cell_length_c     7.68052
_cell_angle_alpha  90.56946
_cell_angle_beta   90.57032
_cell_angle_gamma  97.96301
_cell_volume       530.88783
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00001 1.00000
  Zr2 Zr 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.16498 0.68197 0.75540 1.00000
  Se2 Se 0.81803 0.33503 0.74461 1.00000
  Se3 Se 0.18197 0.66497 0.25539 1.00000
  Se4 Se 0.83504 0.31803 0.24461 1.00000
  Se5 Se 0.82938 0.76844 0.02643 1.00000
  Se6 Se 0.73156 0.67063 0.47357 1.00000
  Se7 Se 0.26844 0.32938 0.52643 1.00000
  Se8 Se 0.17062 0.23156 0.97358 1.00000
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