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Er(Te2Br3)2

Alexandria ALEX

Alex-ID: agm002201645 · 空间群: P-1 (#2)

基础信息

化学式
Er(Te2Br3)2
Alex-ID
agm002201645
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
445.05
ų
晶胞参数 a
8.2067
Å
晶胞参数 b
7.8002
Å
晶胞参数 c
7.7846
Å
α 角
68.79
°
β 角
81.63
°
γ 角
73.55
°

组成

元素组成(原子分数)
组成信息
化学式
Er(Te2Br3)2
Te
4.00 · 36.4%
Br
6.00 · 54.5%
Er
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0842
eV/atom
形成能
-0.7271
eV/atom
校正后总能量
-35.1654
eV
原始总能量
-35.1654
eV

电子结构

间接带隙
0.1296
eV
直接带隙
0.3469
eV
费米能级态密度
0.0944
总磁矩
1.0000
μB

其他信息

原型 ID

AB4C6_12_spg2

分解产物

Te2Br TeBr4 ErBr3

计算时间

2018-07-14 14:31:40

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: agm002201645).

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 agm002201645
data_agm002201645
_cell_length_a     8.20673
_cell_length_b     7.80018
_cell_length_c     7.78464
_cell_angle_alpha  68.79129
_cell_angle_beta   81.63299
_cell_angle_gamma  73.55452
_cell_volume       445.04950
_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
  Te1 Te 0.40924 0.42587 0.32701 1.00000
  Te2 Te 0.59076 0.57413 0.67299 1.00000
  Te3 Te 0.72539 0.33908 0.46490 1.00000
  Te4 Te 0.27461 0.66092 0.53510 1.00000
  Br1 Br 0.97041 0.38062 0.79062 1.00000
  Br2 Br 0.02959 0.61938 0.20938 1.00000
  Br3 Br 0.20137 0.04078 0.24003 1.00000
  Br4 Br 0.79863 0.95922 0.75997 1.00000
  Br5 Br 0.70785 0.08965 0.21159 1.00000
  Br6 Br 0.29215 0.91035 0.78841 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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