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TbCd2F6

Alexandria ALEX

Alex-ID: agm097203580 · 空间群: C2 (#5)

基础信息

化学式
TbCd2F6
Alex-ID
agm097203580
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
202.61
ų
晶胞参数 a
4.4229
Å
晶胞参数 b
4.4274
Å
晶胞参数 c
10.5487
Å
α 角
81.60
°
β 角
97.29
°
γ 角
89.41
°

组成

元素组成(原子分数)
组成信息
化学式
TbCd2F6
Tb
1.00 · 11.1%
Cd
2.00 · 22.2%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1308
eV/atom
形成能
-3.1137
eV/atom
校正后总能量
-43.0256
eV
原始总能量
-43.0256
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
1.6567
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3073_spg38

分解产物

CdF2 Cd TbF3

计算时间

2025-04-06 22:08:27

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: agm097203580).

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 agm097203580
data_agm097203580
_cell_length_a     4.42291
_cell_length_b     4.42737
_cell_length_c     10.54872
_cell_angle_alpha  81.60030
_cell_angle_beta   97.29204
_cell_angle_gamma  89.40603
_cell_volume       202.60694
_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 0.43901 0.55403 0.25015 1.00000
  Cd1 Cd 0.22612 0.77831 0.83323 1.00000
  Cd2 Cd 0.67523 0.33701 0.66594 1.00000
  F1 F 0.36577 0.63615 0.03813 1.00000
  F2 F 0.51548 0.47187 0.46215 1.00000
  F3 F 0.93933 0.55398 0.25063 1.00000
  F4 F 0.20021 0.30646 0.75076 1.00000
  F5 F 0.43791 0.05408 0.25006 1.00000
  F6 F 0.70093 0.80810 0.74894 1.00000
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