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Tb2Mn7H

Alexandria ALEX

Alex-ID: agm007639700 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Mn7H
Alex-ID
agm007639700
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
141.25
ų
晶胞参数 a
5.2478
Å
晶胞参数 b
5.4855
Å
晶胞参数 c
5.7855
Å
α 角
89.98
°
β 角
95.06
°
γ 角
121.50
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Mn7H
Tb
2.00 · 20.0%
Mn
7.00 · 70.0%
H
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1875
eV/atom
形成能
0.0700
eV/atom
校正后总能量
-75.9911
eV
原始总能量
-75.9911
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
9.9155
总磁矩
2.9192
μB

其他信息

原型 ID

AB2C7_782_spg2

分解产物

Tb Mn TbH2

计算时间

2024-06-04 04:26:31.058920

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: agm007639700).

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 agm007639700
data_agm007639700
_cell_length_a     5.24781
_cell_length_b     5.48553
_cell_length_c     5.78553
_cell_angle_alpha  89.98063
_cell_angle_beta   95.05692
_cell_angle_gamma  121.49552
_cell_volume       141.25467
_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
  Tb1 Tb 0.32197 0.16093 0.37462 1.00000
  Tb2 Tb 0.67803 0.83907 0.62538 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.78475 0.13390 0.14405 1.00000
  Mn3 Mn 0.78477 0.65055 0.14429 1.00000
  Mn4 Mn 0.30374 0.65173 0.15853 1.00000
  Mn5 Mn 0.69626 0.34827 0.84147 1.00000
  Mn6 Mn 0.21523 0.34945 0.85571 1.00000
  Mn7 Mn 0.21525 0.86610 0.85595 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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