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Tb2Br2Cl

Alexandria ALEX

Alex-ID: agm005877261 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Br2Cl
Alex-ID
agm005877261
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
335.64
ų
晶胞参数 a
3.9138
Å
晶胞参数 b
8.2267
Å
晶胞参数 c
10.7276
Å
α 角
98.62
°
β 角
100.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Br2Cl
Tb
4.00 · 40.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1032
eV/atom
形成能
-1.6353
eV/atom
校正后总能量
-44.0817
eV
原始总能量
-44.0817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
6.3059
总磁矩
0.5964
μB

其他信息

原型 ID

AB2C2_141_spg12

分解产物

Tb2Cl3 TbBr3 Tb

计算时间

2023-08-03 13:43:07.399361

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: agm005877261).

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 agm005877261
data_agm005877261
_cell_length_a     3.91383
_cell_length_b     8.22667
_cell_length_c     10.72762
_cell_angle_alpha  98.62497
_cell_angle_beta   100.51067
_cell_angle_gamma  90.00000
_cell_volume       335.63580
_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 0.18159 0.91067 0.36317 1.00000
  Tb2 Tb 0.81841 0.08933 0.63683 1.00000
  Tb3 Tb 0.31976 0.69538 0.63951 1.00000
  Tb4 Tb 0.68024 0.30462 0.36049 1.00000
  Br1 Br 0.08926 0.16736 0.17852 1.00000
  Br2 Br 0.91074 0.83264 0.82148 1.00000
  Br3 Br 0.41035 0.22713 0.82070 1.00000
  Br4 Br 0.58965 0.77287 0.17930 1.00000
  Cl1 Cl 0.19132 0.55459 0.38263 1.00000
  Cl2 Cl 0.80868 0.44541 0.61737 1.00000
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