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TaMnSnH6

Alexandria ALEX

Alex-ID: agm006945238 · 空间群: Cm (#8)

基础信息

化学式
TaMnSnH6
Alex-ID
agm006945238
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
86.88
ų
晶胞参数 a
4.3776
Å
晶胞参数 b
4.1521
Å
晶胞参数 c
5.4392
Å
α 角
90.21
°
β 角
93.20
°
γ 角
118.28
°

组成

元素组成(原子分数)
组成信息
化学式
TaMnSnH6
Ta
1.00 · 11.1%
Mn
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1857
eV/atom
形成能
0.0306
eV/atom
校正后总能量
-44.1876
eV
原始总能量
-44.1876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1514
eV
费米能级态密度
1.2672
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

TaMnH6 Sn

计算时间

2025-05-27 19:25:37

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: agm006945238).

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 agm006945238
data_agm006945238
_cell_length_a     4.37759
_cell_length_b     4.15213
_cell_length_c     5.43917
_cell_angle_alpha  90.20650
_cell_angle_beta   93.19738
_cell_angle_gamma  118.27800
_cell_volume       86.87938
_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
  Ta1 Ta 0.03158 0.01708 0.70077 1.00000
  Mn1 Mn 0.36753 0.68435 0.58762 1.00000
  Sn1 Sn 0.46415 0.22807 0.18170 1.00000
  H1 H 0.69323 0.84300 0.41028 1.00000
  H2 H 0.58334 0.06360 0.74381 1.00000
  H3 H 0.07198 0.53808 0.79563 1.00000
  H4 H 0.58242 0.52399 0.74712 1.00000
  H5 H 0.10379 0.31266 0.41642 1.00000
  H6 H 0.10217 0.78912 0.41657 1.00000
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