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MnTl(H4Au)2

Alexandria ALEX

Alex-ID: agm007197697 · 空间群: R-3 (#148)

基础信息

化学式
MnTl(H4Au)2
Alex-ID
agm007197697
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
132.01
ų
晶胞参数 a
8.0285
Å
晶胞参数 b
8.0285
Å
晶胞参数 c
8.0285
Å
α 角
32.39
°
β 角
32.39
°
γ 角
32.39
°

组成

元素组成(原子分数)
组成信息
化学式
MnTl(H4Au)2
Mn
1.00 · 8.3%
Tl
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
0.2874
eV/atom
形成能
0.2323
eV/atom
校正后总能量
-41.2210
eV
原始总能量
-41.2210
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
1.5138
总磁矩
2.9355
μB

其他信息

原型 ID

ABC2D8_210_spg2

分解产物

MnAu4 MnH2 TlH3 H6Au

计算时间

2024-01-28 15:47:33.876686

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: agm007197697).

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 agm007197697
data_agm007197697
_cell_length_a     8.02854
_cell_length_b     8.02854
_cell_length_c     8.02854
_cell_angle_alpha  32.38860
_cell_angle_beta   32.38860
_cell_angle_gamma  32.38860
_cell_volume       132.01020
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  H1 H 0.20013 0.20013 0.20013 1.00000
  H2 H 0.69109 0.27119 0.89345 1.00000
  H3 H 0.79987 0.79987 0.79987 1.00000
  H4 H 0.89345 0.69109 0.27119 1.00000
  H5 H 0.10655 0.30891 0.72881 1.00000
  H6 H 0.27119 0.89345 0.69109 1.00000
  H7 H 0.72881 0.10655 0.30891 1.00000
  H8 H 0.30891 0.72881 0.10655 1.00000
  Au1 Au 0.27413 0.27413 0.27413 1.00000
  Au2 Au 0.72587 0.72587 0.72587 1.00000
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