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TlAsClO2

Alexandria ALEX

Alex-ID: agm005010256 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
TlAsClO2
Alex-ID
agm005010256
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
209.92
ų
晶胞参数 a
4.0789
Å
晶胞参数 b
7.0971
Å
晶胞参数 c
7.5120
Å
α 角
105.13
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlAsClO2
Tl
2.00 · 20.0%
As
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2070
eV/atom
形成能
-1.2787
eV/atom
校正后总能量
-49.1590
eV
原始总能量
-46.3498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0297
eV
费米能级态密度
6.9751
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1922_spg11

分解产物

TlAsO3 Tl2Cl3 As2O3

计算时间

2022-07-04 20:31:38.684623

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: agm005010256).

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 agm005010256
data_agm005010256
_cell_length_a     4.07888
_cell_length_b     7.09711
_cell_length_c     7.51195
_cell_angle_alpha  105.12882
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.92132
_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
  Tl1 Tl 0.25000 0.71404 0.95734 1.00000
  Tl2 Tl 0.75000 0.28596 0.04266 1.00000
  As1 As 0.25000 0.62424 0.41814 1.00000
  As2 As 0.75000 0.37576 0.58186 1.00000
  Cl1 Cl 0.25000 0.04424 0.79845 1.00000
  Cl2 Cl 0.75000 0.95576 0.20155 1.00000
  O1 O 0.75000 0.56234 0.44939 1.00000
  O2 O 0.25000 0.43766 0.55061 1.00000
  O3 O 0.75000 0.51617 0.82181 1.00000
  O4 O 0.25000 0.48383 0.17819 1.00000
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