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TbMnH5

Alexandria ALEX

Alex-ID: agm006649922 · 空间群: C2/c (#15)

基础信息

化学式
TbMnH5
Alex-ID
agm006649922
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
120.04
ų
晶胞参数 a
4.8787
Å
晶胞参数 b
4.8787
Å
晶胞参数 c
5.8269
Å
α 角
86.80
°
β 角
86.80
°
γ 角
119.44
°

组成

元素组成(原子分数)
组成信息
化学式
TbMnH5
Tb
2.00 · 14.3%
Mn
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0420
eV/atom
形成能
-0.4021
eV/atom
校正后总能量
-65.6311
eV
原始总能量
-65.6311
eV

电子结构

间接带隙
0.0175
eV
直接带隙
0.2003
eV
费米能级态密度
2.1233
总磁矩
2.0000
μB

其他信息

原型 ID

ABC5_1741_spg9

分解产物

MnH2 TbH3

计算时间

2024-01-29 01:35:41.136145

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: agm006649922).

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 agm006649922
data_agm006649922
_cell_length_a     4.87868
_cell_length_b     4.87868
_cell_length_c     5.82694
_cell_angle_alpha  86.80265
_cell_angle_beta   86.80265
_cell_angle_gamma  119.44167
_cell_volume       120.03795
_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 0.65805 0.34195 0.25000 1.00000
  Tb2 Tb 0.34195 0.65805 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.62641 0.73762 0.04712 1.00000
  H2 H 0.74902 0.11904 0.56712 1.00000
  H3 H 0.73762 0.62641 0.54712 1.00000
  H4 H 0.91451 0.08549 0.25000 1.00000
  H5 H 0.88096 0.25098 0.93288 1.00000
  H6 H 0.11904 0.74902 0.06712 1.00000
  H7 H 0.08549 0.91451 0.75000 1.00000
  H8 H 0.26238 0.37359 0.45288 1.00000
  H9 H 0.25098 0.88096 0.43288 1.00000
  H10 H 0.37359 0.26238 0.95288 1.00000
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