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TlAsIO2

Alexandria ALEX

Alex-ID: agm005010255 · 空间群: P2_1/m (#11)

基础信息

化学式
TlAsIO2
Alex-ID
agm005010255
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
233.52
ų
晶胞参数 a
4.1245
Å
晶胞参数 b
7.7834
Å
晶胞参数 c
7.5356
Å
α 角
105.14
°
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
TlAsIO2
Tl
2.00 · 20.0%
As
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2013
eV/atom
形成能
-1.0413
eV/atom
校正后总能量
-47.3777
eV
原始总能量
-44.5685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
6.5863
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1922_spg11

分解产物

TlAsO3 TlI As2O3 I

计算时间

2022-07-04 20:19:39.982157

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: agm005010255).

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 agm005010255
data_agm005010255
_cell_length_a     4.12455
_cell_length_b     7.78339
_cell_length_c     7.53560
_cell_angle_alpha  105.13616
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.52272
_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 0.70810 0.96008 1.00000
  Tl2 Tl 0.75000 0.29190 0.03992 1.00000
  As1 As 0.25000 0.60705 0.41187 1.00000
  As2 As 0.75000 0.39295 0.58813 1.00000
  I1 I 0.25000 0.03375 0.74840 1.00000
  I2 I 0.75000 0.96625 0.25160 1.00000
  O1 O 0.75000 0.55490 0.44672 1.00000
  O2 O 0.25000 0.44510 0.55328 1.00000
  O3 O 0.75000 0.51851 0.82333 1.00000
  O4 O 0.25000 0.48149 0.17667 1.00000
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