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Tb8GaH6

Alexandria ALEX

Alex-ID: agm072876129 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tb8GaH6
Alex-ID
agm072876129
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
286.29
ų
晶胞参数 a
6.6205
Å
晶胞参数 b
6.6205
Å
晶胞参数 c
6.6205
Å
α 角
95.25
°
β 角
95.25
°
γ 角
95.25
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8GaH6
Tb
8.00 · 53.3%
Ga
1.00 · 6.7%
H
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1312
eV/atom
形成能
-0.4274
eV/atom
校正后总能量
-65.9368
eV
原始总能量
-65.9368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.6036
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Tb3Ga2 Tb TbH2

计算时间

2024-10-06 08:57:01.476506

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: agm072876129).

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 agm072876129
data_agm072876129
_cell_length_a     6.62049
_cell_length_b     6.62049
_cell_length_c     6.62049
_cell_angle_alpha  95.24864
_cell_angle_beta   95.24864
_cell_angle_gamma  95.24864
_cell_volume       286.29120
_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 0.71128 0.71128 0.71128 1.00000
  Tb2 Tb 0.28872 0.28872 0.28872 1.00000
  Tb3 Tb 0.89478 0.22072 0.61023 1.00000
  Tb4 Tb 0.22072 0.61023 0.89478 1.00000
  Tb5 Tb 0.61023 0.89478 0.22072 1.00000
  Tb6 Tb 0.10522 0.77928 0.38977 1.00000
  Tb7 Tb 0.77928 0.38977 0.10522 1.00000
  Tb8 Tb 0.38977 0.10522 0.77928 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36498 0.76910 0.65020 1.00000
  H2 H 0.76910 0.65020 0.36498 1.00000
  H3 H 0.65020 0.36498 0.76910 1.00000
  H4 H 0.63502 0.23090 0.34980 1.00000
  H5 H 0.23090 0.34980 0.63502 1.00000
  H6 H 0.34980 0.63502 0.23090 1.00000
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