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TbH6F12

Alexandria ALEX

Alex-ID: agm007347795 · 空间群: P-1 (#2)

基础信息

化学式
TbH6F12
Alex-ID
agm007347795
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
235.47
ų
晶胞参数 a
5.8245
Å
晶胞参数 b
6.9693
Å
晶胞参数 c
6.3201
Å
α 角
76.49
°
β 角
103.65
°
γ 角
106.24
°

组成

元素组成(原子分数)
组成信息
化学式
TbH6F12
Tb
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0711
eV/atom
形成能
-2.1058
eV/atom
校正后总能量
-81.1284
eV
原始总能量
-81.1284
eV

电子结构

间接带隙
1.1727
eV
直接带隙
1.1980
eV
费米能级态密度
-0.0081
总磁矩
3.0803
μB

其他信息

原型 ID

AB6C12_110_spg2

分解产物

TbF9 HF TbF3

计算时间

2024-03-05 17:45:42.948286

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: agm007347795).

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 agm007347795
data_agm007347795
_cell_length_a     5.82452
_cell_length_b     6.96934
_cell_length_c     6.32013
_cell_angle_alpha  76.49447
_cell_angle_beta   103.65413
_cell_angle_gamma  106.23830
_cell_volume       235.46688
_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 0.00000 0.00000 1.00000
  H1 H 0.53712 0.04736 0.21649 1.00000
  H2 H 0.25226 0.57547 0.37511 1.00000
  H3 H 0.22904 0.42979 0.12642 1.00000
  H4 H 0.46288 0.95264 0.78351 1.00000
  H5 H 0.74774 0.42453 0.62489 1.00000
  H6 H 0.77096 0.57021 0.87358 1.00000
  F1 F 0.74612 0.08653 0.16475 1.00000
  F2 F 0.36034 0.02029 0.24779 1.00000
  F3 F 0.84957 0.65689 0.99339 1.00000
  F4 F 0.25388 0.91347 0.83525 1.00000
  F5 F 0.63966 0.97971 0.75221 1.00000
  F6 F 0.15043 0.34311 0.00661 1.00000
  F7 F 0.87150 0.37743 0.48760 1.00000
  F8 F 0.90961 0.83984 0.34567 1.00000
  F9 F 0.34859 0.55145 0.27381 1.00000
  F10 F 0.12850 0.62257 0.51240 1.00000
  F11 F 0.09039 0.16016 0.65433 1.00000
  F12 F 0.65141 0.44855 0.72619 1.00000
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