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Tb(AuF4)2

Alexandria ALEX

Alex-ID: agm005997249 · 空间群: Immm (#71)

基础信息

化学式
Tb(AuF4)2
Alex-ID
agm005997249
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
165.89
ų
晶胞参数 a
4.1333
Å
晶胞参数 b
7.6749
Å
晶胞参数 c
6.7792
Å
α 角
124.44
°
β 角
73.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(AuF4)2
Au
2.00 · 18.2%
Tb
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0930
eV/atom
形成能
-2.3603
eV/atom
校正后总能量
-48.5142
eV
原始总能量
-48.5142
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
4.6677
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1656_spg71

分解产物

Tb2Au5F21 Au TbF3

计算时间

2023-10-17 13:27:32.877253

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: agm005997249).

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 agm005997249
data_agm005997249
_cell_length_a     4.13334
_cell_length_b     7.67493
_cell_length_c     6.77921
_cell_angle_alpha  124.44334
_cell_angle_beta   73.03886
_cell_angle_gamma  89.99745
_cell_volume       165.88569
_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
  Au1 Au 0.14278 0.36020 0.72029 1.00000
  Au2 Au 0.85722 0.63980 0.27970 1.00000
  Tb1 Tb 1.00000 1.00000 0.99999 1.00000
  F1 F 0.35621 0.64080 0.28189 1.00000
  F2 F 0.64377 0.35923 0.71811 1.00000
  F3 F 0.86240 0.89627 0.26879 1.00000
  F4 F 0.38394 0.11490 0.22968 1.00000
  F5 F 0.13757 0.62763 0.73132 1.00000
  F6 F 0.13761 0.10373 0.73118 1.00000
  F7 F 0.61607 0.88509 0.77029 1.00000
  F8 F 0.86243 0.37235 0.26867 1.00000
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