La3AgSe2

Alexandria ALEX

Alex-ID: agm034129641 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

La3AgSe2

Alex-ID

agm034129641

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

707.30

Å³

晶胞参数 a

14.4218

晶胞参数 b

13.7585

晶胞参数 c

7.5753

α 角

79.30

β 角

69.62

γ 角

31.07

组成

元素组成（原子分数）

组成信息

化学式

La3AgSe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0628

eV/atom

形成能

-1.3561

eV/atom

校正后总能量

-131.0043

原始总能量

-131.0043

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

17.4223

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

LaAg LaSe

计算时间

2025-04-14 08:09:56

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: agm034129641).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034129641
data_agm034129641
_cell_length_a     14.42176
_cell_length_b     13.75851
_cell_length_c     7.57526
_cell_angle_alpha  79.30225
_cell_angle_beta   69.62426
_cell_angle_gamma  31.07349
_cell_volume       707.29922
_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
  La1 La 0.67091 0.16797 0.81823 1.00000
  La2 La 0.16797 0.67091 0.34289 1.00000
  La3 La 0.57909 0.08203 0.43177 1.00000
  La4 La 0.08203 0.57909 0.90711 1.00000
  La5 La 0.51378 0.98622 0.98622 1.00000
  La6 La 0.98622 0.51378 0.51378 1.00000
  La7 La 0.90711 0.43177 0.08203 1.00000
  La8 La 0.43177 0.90711 0.57909 1.00000
  La9 La 0.34289 0.81823 0.16797 1.00000
  La10 La 0.81823 0.34289 0.67091 1.00000
  La11 La 0.73622 0.26378 0.26378 1.00000
  La12 La 0.26378 0.73622 0.73622 1.00000
  Ag1 Ag 0.91583 0.91583 0.08417 1.00000
  Ag2 Ag 0.33417 0.33417 0.16583 1.00000
  Ag3 Ag 0.16583 0.16583 0.33417 1.00000
  Ag4 Ag 0.08417 0.08417 0.91583 1.00000
  Se1 Se 0.00167 0.00167 0.49833 1.00000
  Se2 Se 0.41575 0.41575 0.58425 1.00000
  Se3 Se 0.83425 0.83425 0.66575 1.00000
  Se4 Se 0.24833 0.24833 0.75167 1.00000
  Se5 Se 0.75167 0.75167 0.24833 1.00000
  Se6 Se 0.66575 0.66575 0.83425 1.00000
  Se7 Se 0.58425 0.58425 0.41575 1.00000
  Se8 Se 0.49833 0.49833 0.00167 1.00000

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