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Mn2Tl2H7

Alexandria ALEX

Alex-ID: agm006327751 · 空间群: C2/m (#12)

基础信息

化学式
Mn2Tl2H7
Alex-ID
agm006327751
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
139.88
ų
晶胞参数 a
7.6410
Å
晶胞参数 b
4.5246
Å
晶胞参数 c
4.5246
Å
α 角
114.68
°
β 角
84.50
°
γ 角
84.50
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Tl2H7
H
7.00 · 63.6%
Tl
2.00 · 18.2%
Mn
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2095
eV/atom
形成能
0.1341
eV/atom
校正后总能量
-44.2752
eV
原始总能量
-44.2752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
3.8470
总磁矩
5.6341
μB

其他信息

原型 ID

A2B2C7_1228_spg12

分解产物

TlH3 Mn4H3 Tl

计算时间

2023-12-30 22:47:03

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: agm006327751).

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 agm006327751
data_agm006327751
_cell_length_a     7.64101
_cell_length_b     4.52461
_cell_length_c     4.52461
_cell_angle_alpha  114.67534
_cell_angle_beta   84.50026
_cell_angle_gamma  84.50031
_cell_volume       139.88418
_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
  H1 H 0.35440 0.54474 0.03798 1.00000
  H2 H 0.64560 0.96202 0.45526 1.00000
  H3 H 0.64560 0.45526 0.96202 1.00000
  H4 H 0.35440 0.03798 0.54474 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.51013 0.71490 0.71490 1.00000
  H7 H 0.48987 0.28510 0.28510 1.00000
  Tl1 Tl 0.16558 0.63058 0.63058 1.00000
  Tl2 Tl 0.83442 0.36942 0.36942 1.00000
  Mn1 Mn 0.50000 0.32395 0.67605 1.00000
  Mn2 Mn 0.50000 0.67605 0.32395 1.00000
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