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TbMnH4

Alexandria ALEX

Alex-ID: agm007359529 · 空间群: Pmmn (#59)

基础信息

化学式
TbMnH4
Alex-ID
agm007359529
元素数
3
位点数
12
空间群
Pmmn (#59)
晶系
orthorhombic
体积
122.22
ų
晶胞参数 a
3.6244
Å
晶胞参数 b
5.1555
Å
晶胞参数 c
6.5408
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbMnH4
Tb
2.00 · 16.7%
Mn
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1932
eV/atom
形成能
-0.3162
eV/atom
校正后总能量
-57.3161
eV
原始总能量
-57.3161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0216
eV
费米能级态密度
5.7690
总磁矩
6.5490
μB

其他信息

原型 ID

ABC4_220_spg63

分解产物

MnH2 Mn4H3 TbH3

计算时间

2024-02-07 23:32:53

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: agm007359529).

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 agm007359529
data_agm007359529
_cell_length_a     3.62437
_cell_length_b     5.15547
_cell_length_c     6.54080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.21718
_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 0.00000 0.41096 0.00000 1.00000
  Tb2 Tb 0.50000 0.58904 0.50000 1.00000
  Mn1 Mn 0.50000 0.88606 0.00000 1.00000
  Mn2 Mn 0.00000 0.11394 0.50000 1.00000
  H1 H 0.00000 0.89845 0.00000 1.00000
  H2 H 0.50000 0.10155 0.50000 1.00000
  H3 H 0.50000 0.20639 0.00000 1.00000
  H4 H 0.00000 0.79361 0.50000 1.00000
  H5 H 0.00000 0.39151 0.66024 1.00000
  H6 H 0.50000 0.60849 0.16024 1.00000
  H7 H 0.00000 0.39151 0.33976 1.00000
  H8 H 0.50000 0.60849 0.83976 1.00000
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