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La3RuSeCl

Alexandria ALEX

Alex-ID: agm005032425 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
La3RuSeCl
Alex-ID
agm005032425
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
350.66
ų
晶胞参数 a
4.2758
Å
晶胞参数 b
10.5695
Å
晶胞参数 c
7.7811
Å
α 角
94.30
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La3RuSeCl
La
6.00 · 50.0%
Ru
2.00 · 16.7%
Se
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-1.4063
eV/atom
校正后总能量
-74.4808
eV
原始总能量
-74.4808
eV

电子结构

间接带隙
0.0482
eV
直接带隙
0.0672
eV
费米能级态密度
5.4297
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_416_spg11

分解产物

La5Ru3 LaRu2 La3RuCl3 LaSe

计算时间

2022-07-05 16:41:52.243224

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: agm005032425).

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 agm005032425
data_agm005032425
_cell_length_a     4.27580
_cell_length_b     10.56953
_cell_length_c     7.78112
_cell_angle_alpha  94.29929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.66451
_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 0.75000 0.80575 0.95111 1.00000
  La2 La 0.25000 0.19425 0.04889 1.00000
  La3 La 0.25000 0.80302 0.38667 1.00000
  La4 La 0.75000 0.19698 0.61333 1.00000
  La5 La 0.75000 0.49942 0.22244 1.00000
  La6 La 0.25000 0.50058 0.77756 1.00000
  Ru1 Ru 0.25000 0.67383 0.09388 1.00000
  Ru2 Ru 0.75000 0.32617 0.90612 1.00000
  Se1 Se 0.25000 0.32930 0.41638 1.00000
  Se2 Se 0.75000 0.67070 0.58362 1.00000
  Cl1 Cl 0.25000 0.00718 0.72136 1.00000
  Cl2 Cl 0.75000 0.99282 0.27864 1.00000
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