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Er2Tl5Br12

Alexandria ALEX

Alex-ID: agm005646880 · 空间群: C2/m (#12)

基础信息

化学式
Er2Tl5Br12
Alex-ID
agm005646880
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
733.70
ų
晶胞参数 a
8.3424
Å
晶胞参数 b
9.8825
Å
晶胞参数 c
10.4022
Å
α 角
107.45
°
β 角
90.00
°
γ 角
114.97
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Tl5Br12
Er
2.00 · 10.5%
Tl
5.00 · 26.3%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0488
eV/atom
形成能
-1.2150
eV/atom
校正后总能量
-64.1158
eV
原始总能量
-64.1158
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
6.8438
总磁矩
-0.0003
μB

其他信息

原型 ID

A2B5C12_164_spg12

分解产物

TlBr2 Er(TlBr2)3 ErBr3

计算时间

2023-06-23 02:43:01.765117

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: agm005646880).

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 agm005646880
data_agm005646880
_cell_length_a     8.34236
_cell_length_b     9.88255
_cell_length_c     10.40219
_cell_angle_alpha  107.44875
_cell_angle_beta   90.00000
_cell_angle_gamma  114.96566
_cell_volume       733.70321
_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
  Er1 Er 0.74799 0.00000 0.00000 1.00000
  Er2 Er 0.25201 1.00000 1.00000 1.00000
  Tl1 Tl 0.28354 0.56708 0.62537 1.00000
  Tl2 Tl 0.31374 0.62749 0.18359 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68626 0.37251 0.81641 1.00000
  Tl5 Tl 0.71646 0.43291 0.37463 1.00000
  Br1 Br 0.00352 0.00703 0.18284 1.00000
  Br2 Br 0.10087 0.67801 0.91781 1.00000
  Br3 Br 0.57714 0.67801 0.91781 1.00000
  Br4 Br 0.11278 0.73849 0.44371 1.00000
  Br5 Br 0.62572 0.73849 0.44371 1.00000
  Br6 Br 0.49406 0.98812 0.81029 1.00000
  Br7 Br 0.50594 0.01188 0.18971 1.00000
  Br8 Br 0.88722 0.26151 0.55629 1.00000
  Br9 Br 0.37428 0.26151 0.55629 1.00000
  Br10 Br 0.89913 0.32199 0.08219 1.00000
  Br11 Br 0.42286 0.32199 0.08219 1.00000
  Br12 Br 0.99648 0.99297 0.81716 1.00000
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