导航

HEAS Data Platform · 材料科学计算数据库

MgSc(H4Au)2

Alexandria ALEX

Alex-ID: agm007478634 · 空间群: P-1 (#2)

基础信息

化学式
MgSc(H4Au)2
Alex-ID
agm007478634
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
125.21
ų
晶胞参数 a
5.5089
Å
晶胞参数 b
4.9993
Å
晶胞参数 c
5.1687
Å
α 角
106.85
°
β 角
110.83
°
γ 角
74.59
°

组成

元素组成(原子分数)
组成信息
化学式
MgSc(H4Au)2
Mg
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2495
eV/atom
形成能
-0.0845
eV/atom
校正后总能量
-41.4128
eV
原始总能量
-41.4128
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
0.8822
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_405_spg2

分解产物

MgH6 MgAu3 ScH3 H6Au

计算时间

2024-02-08 08:13:03

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: agm007478634).

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 agm007478634
data_agm007478634
_cell_length_a     5.50889
_cell_length_b     4.99933
_cell_length_c     5.16869
_cell_angle_alpha  106.85210
_cell_angle_beta   110.82800
_cell_angle_gamma  74.59331
_cell_volume       125.21276
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  H1 H 0.37148 0.35283 0.27781 1.00000
  H2 H 0.79912 0.73678 0.33520 1.00000
  H3 H 0.62852 0.64717 0.72219 1.00000
  H4 H 0.20088 0.26322 0.66480 1.00000
  H5 H 0.19568 0.68064 0.15249 1.00000
  H6 H 0.80432 0.31936 0.84751 1.00000
  H7 H 0.19074 0.73081 0.72952 1.00000
  H8 H 0.80926 0.26919 0.27048 1.00000
  Au1 Au 0.38816 0.93754 0.67407 1.00000
  Au2 Au 0.61184 0.06246 0.32593 1.00000
获取直接链接