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Tb2SmH7

Alexandria ALEX

Alex-ID: agm006209352 · 空间群: I4mm (#107)

基础信息

化学式
Tb2SmH7
Alex-ID
agm006209352
元素数
3
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
108.19
ų
晶胞参数 a
5.2422
Å
晶胞参数 b
3.6978
Å
晶胞参数 c
9.8392
Å
α 角
124.26
°
β 角
74.50
°
γ 角
135.19
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2SmH7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Sm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.7257
eV/atom
校正后总能量
-43.9233
eV
原始总能量
-43.9233
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2472
eV
费米能级态密度
2.5719
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_967_spg107

分解产物

TbH3 TbSm3H8 Tb3SmH8

计算时间

2024-02-01 12:47:52

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: agm006209352).

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 agm006209352
data_agm006209352
_cell_length_a     5.24221
_cell_length_b     3.69779
_cell_length_c     9.83915
_cell_angle_alpha  124.26134
_cell_angle_beta   74.50184
_cell_angle_gamma  135.19237
_cell_volume       108.18852
_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 0.17766 0.02142 0.35425 1.00000
  H2 H 0.75964 0.85110 0.51956 1.00000
  H3 H 0.41924 0.49008 0.83894 1.00000
  H4 H 0.08947 0.17177 0.18009 1.00000
  H5 H 0.25975 0.85173 0.51974 1.00000
  H6 H 0.59008 0.17290 0.18034 1.00000
  H7 H 0.91922 0.48951 0.83874 1.00000
  Tb1 Tb 0.33726 0.66125 0.67438 1.00000
  Tb2 Tb 0.67396 0.00962 0.34898 1.00000
  Sm1 Sm 0.00612 0.33801 0.01315 1.00000
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