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La6NiOs

Alexandria ALEX

Alex-ID: agm005802779 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La6NiOs
Alex-ID
agm005802779
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
331.99
ų
晶胞参数 a
6.6040
Å
晶胞参数 b
7.9305
Å
晶胞参数 c
7.9305
Å
α 角
67.39
°
β 角
73.88
°
γ 角
106.12
°

组成

元素组成（原子分数）
组成信息
化学式
La6NiOs
La
6.00 · 75.0%
Ni
1.00 · 12.5%
Os
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3506
eV/atom
形成能
0.1532
eV/atom
校正后总能量
-45.3525
eV
原始总能量
-45.3525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5218
总磁矩
-0.0027
μB

其他信息

原型 ID

ABC6_859_spg166

分解产物

La3Ni4 La La4Os

计算时间

2023-07-25 00:54:07.843877

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: agm005802779).

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 agm005802779
data_agm005802779
_cell_length_a     6.60398
_cell_length_b     7.93053
_cell_length_c     7.93053
_cell_angle_alpha  67.39182
_cell_angle_beta   73.88441
_cell_angle_gamma  106.11560
_cell_volume       331.98588
_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 0.15732 0.70428 1.00000 1.00000
  La2 La 0.45305 0.29572 0.70428 1.00000
  La3 La 0.84268 0.29572 0.00000 1.00000
  La4 La 0.84268 0.00000 0.70428 1.00000
  La5 La 0.54695 0.70428 0.29572 1.00000
  La6 La 0.15732 1.00000 0.29572 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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