导航

HEAS Data Platform · 材料科学计算数据库

Na(CrSe2)5

Alexandria ALEX

Alex-ID: agm022609028 · 空间群: P-1 (#2)

基础信息

化学式
Na(CrSe2)5
Alex-ID
agm022609028
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
396.58
ų
晶胞参数 a
6.0582
Å
晶胞参数 b
8.1492
Å
晶胞参数 c
9.7137
Å
α 角
117.81
°
β 角
107.98
°
γ 角
90.60
°

组成

元素组成(原子分数)
组成信息
化学式
Na(CrSe2)5
Na
1.00 · 6.3%
Cr
5.00 · 31.3%
Se
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-0.5538
eV/atom
校正后总能量
-93.2024
eV
原始总能量
-93.2024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
7.1565
总磁矩
11.4967
μB

其他信息

原型 ID

AB5C10_8_spg2

分解产物

Na3(CrSe2)5 CrSe2

计算时间

2024-09-14 03:27:47.229399

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: agm022609028).

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 agm022609028
data_agm022609028
_cell_length_a     6.05816
_cell_length_b     8.14916
_cell_length_c     9.71372
_cell_angle_alpha  117.81101
_cell_angle_beta   107.97952
_cell_angle_gamma  90.60442
_cell_volume       396.58211
_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
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.68335 0.39168 0.39365 1.00000
  Cr2 Cr 0.31665 0.60832 0.60635 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.86755 0.79699 0.79180 1.00000
  Cr5 Cr 0.13245 0.20301 0.20820 1.00000
  Se1 Se 0.25726 0.68190 0.87038 1.00000
  Se2 Se 0.47770 0.06483 0.27539 1.00000
  Se3 Se 0.66657 0.46923 0.67358 1.00000
  Se4 Se 0.87337 0.88513 0.07832 1.00000
  Se5 Se 0.06916 0.28750 0.47393 1.00000
  Se6 Se 0.12663 0.11487 0.92168 1.00000
  Se7 Se 0.33343 0.53077 0.32642 1.00000
  Se8 Se 0.52230 0.93517 0.72461 1.00000
  Se9 Se 0.74274 0.31810 0.12962 1.00000
  Se10 Se 0.93084 0.71250 0.52607 1.00000
获取直接链接