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La2Si2TcOs

Alexandria ALEX

Alex-ID: agm044826435 · 空间群: Ibam (#72)

基础信息

化学式
La2Si2TcOs
Alex-ID
agm044826435
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
261.85
ų
晶胞参数 a
6.1120
Å
晶胞参数 b
6.1187
Å
晶胞参数 c
8.2326
Å
α 角
111.85
°
β 角
111.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2Si2TcOs
La
4.00 · 33.3%
Si
4.00 · 33.3%
Tc
2.00 · 16.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.6201
eV/atom
校正后总能量
-92.0340
eV
原始总能量
-92.0340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
10.7843
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_333_spg72

分解产物

LaSiTc LaSiOs

计算时间

2024-12-20 13:05:21

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: agm044826435).

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 agm044826435
data_agm044826435
_cell_length_a     6.11203
_cell_length_b     6.11868
_cell_length_c     8.23262
_cell_angle_alpha  111.84907
_cell_angle_beta   111.82352
_cell_angle_gamma  89.99676
_cell_volume       261.84529
_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 0.84246 0.59093 0.68461 1.00000
  La2 La 0.15754 0.40907 0.31539 1.00000
  La3 La 0.65787 0.90637 0.31550 1.00000
  La4 La 0.34213 0.09363 0.68450 1.00000
  Si1 Si 0.91525 0.16357 0.83072 1.00000
  Si2 Si 0.41517 0.66688 0.83065 1.00000
  Si3 Si 0.58483 0.33312 0.16935 1.00000
  Si4 Si 0.08475 0.83643 0.16928 1.00000
  Tc1 Tc 0.25001 0.49995 0.00002 1.00000
  Tc2 Tc 0.74999 0.50005 0.99998 1.00000
  Os1 Os 0.25011 0.00007 0.00008 1.00000
  Os2 Os 0.74989 0.99993 0.99992 1.00000
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