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Ho2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005658263 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Tl5Cl12
Alex-ID
agm005658263
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
572.12
ų
晶胞参数 a
7.5124
Å
晶胞参数 b
9.3963
Å
晶胞参数 c
9.3963
Å
α 角
63.25
°
β 角
77.28
°
γ 角
77.28
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Tl5Cl12
Ho
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0863
eV/atom
形成能
-1.8338
eV/atom
校正后总能量
-70.8761
eV
原始总能量
-70.8761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0344
eV
费米能级态密度
7.0404
总磁矩
0.1531
μB

其他信息

原型 ID

A2B5C12_282_spg12

分解产物

TlCl2 HoTlCl4 Ho(TlCl2)3

计算时间

2023-06-23 05:02:31.920873

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: agm005658263).

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 agm005658263
data_agm005658263
_cell_length_a     7.51236
_cell_length_b     9.39633
_cell_length_c     9.39633
_cell_angle_alpha  63.24567
_cell_angle_beta   77.27954
_cell_angle_gamma  77.27955
_cell_volume       572.12183
_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
  Ho1 Ho 0.00000 0.74771 0.25229 1.00000
  Ho2 Ho 1.00000 0.25229 0.74771 1.00000
  Tl1 Tl 0.99597 0.24520 0.24520 1.00000
  Tl2 Tl 0.50451 0.35590 0.35590 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.49549 0.64410 0.64410 1.00000
  Tl5 Tl 0.00403 0.75480 0.75480 1.00000
  Cl1 Cl 0.18161 0.92361 0.92361 1.00000
  Cl2 Cl 0.20871 0.14485 0.53622 1.00000
  Cl3 Cl 0.20871 0.53622 0.14485 1.00000
  Cl4 Cl 0.75295 0.09918 0.71083 1.00000
  Cl5 Cl 0.75295 0.71083 0.09918 1.00000
  Cl6 Cl 0.81072 0.47446 0.47446 1.00000
  Cl7 Cl 0.18928 0.52554 0.52554 1.00000
  Cl8 Cl 0.24705 0.90082 0.28917 1.00000
  Cl9 Cl 0.24705 0.28917 0.90082 1.00000
  Cl10 Cl 0.79129 0.85515 0.46378 1.00000
  Cl11 Cl 0.79129 0.46378 0.85515 1.00000
  Cl12 Cl 0.81839 0.07639 0.07639 1.00000
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