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LaSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007722367 · 空间群: C2/c (#15)

基础信息

化学式
LaSc(H3Au)2
Alex-ID
agm007722367
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
223.62
ų
晶胞参数 a
6.2484
Å
晶胞参数 b
6.2484
Å
晶胞参数 c
6.0834
Å
α 角
77.95
°
β 角
77.95
°
γ 角
97.15
°

组成

元素组成(原子分数)
组成信息
化学式
LaSc(H3Au)2
La
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0811
eV/atom
形成能
-0.4647
eV/atom
校正后总能量
-83.7982
eV
原始总能量
-83.7982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0276
eV
费米能级态密度
5.9324
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

La14Au51 ScH3 LaH3 H6Au

计算时间

2024-02-09 06:42:41

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: agm007722367).

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 agm007722367
data_agm007722367
_cell_length_a     6.24838
_cell_length_b     6.24838
_cell_length_c     6.08343
_cell_angle_alpha  77.94532
_cell_angle_beta   77.94532
_cell_angle_gamma  97.14772
_cell_volume       223.61796
_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 0.17604 0.82396 0.25000 1.00000
  La2 La 0.82396 0.17604 0.75000 1.00000
  Sc1 Sc 0.58030 0.41970 0.25000 1.00000
  Sc2 Sc 0.41970 0.58030 0.75000 1.00000
  H1 H 0.54608 0.09588 0.13732 1.00000
  H2 H 0.90412 0.45392 0.36268 1.00000
  H3 H 0.45392 0.90412 0.86268 1.00000
  H4 H 0.09588 0.54608 0.63732 1.00000
  H5 H 0.81431 0.78733 0.06671 1.00000
  H6 H 0.21267 0.18569 0.43329 1.00000
  H7 H 0.18569 0.21267 0.93329 1.00000
  H8 H 0.78733 0.81431 0.56671 1.00000
  H9 H 0.42838 0.63057 0.40952 1.00000
  H10 H 0.36943 0.57162 0.09048 1.00000
  H11 H 0.57162 0.36943 0.59048 1.00000
  H12 H 0.63057 0.42838 0.90952 1.00000
  Au1 Au 0.95027 0.68389 0.83682 1.00000
  Au2 Au 0.31611 0.04973 0.66318 1.00000
  Au3 Au 0.04973 0.31611 0.16318 1.00000
  Au4 Au 0.68389 0.95027 0.33682 1.00000
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