Tl2OsCl5O

Alexandria ALEX

Alex-ID: agm005167637 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式

Tl2OsCl5O

Alex-ID

agm005167637

元素数

位点数

空间群

I4mm (#107)

晶系

tetragonal

体积

244.72

Å³

晶胞参数 a

6.9406

晶胞参数 b

6.9406

晶胞参数 c

6.9406

α 角

94.48

β 角

117.45

γ 角

117.45

组成

元素组成（原子分数）

组成信息

化学式

Tl2OsCl5O

2.00 · 22.2%

1.00 · 11.1%

5.00 · 55.6%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0450

eV/atom

形成能

-1.1608

eV/atom

校正后总能量

-37.6368

原始总能量

-36.9345

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4775

总磁矩

0.9775

μB

其他信息

原型 ID

ABC2D5_243_spg107

分解产物

Tl2Cl3 OsO3 Tl2OsCl6

计算时间

2023-01-17 17:10:43.345598

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: agm005167637).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005167637
data_agm005167637
_cell_length_a     6.94062
_cell_length_b     6.94062
_cell_length_c     6.94062
_cell_angle_alpha  94.47726
_cell_angle_beta   117.44961
_cell_angle_gamma  117.44961
_cell_volume       244.72293
_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 0.50000 0.24526 0.74526 1.00000
  Tl2 Tl 0.50000 0.74526 0.24526 1.00000
  Os1 Os 1.00000 0.98398 0.98398 1.00000
  Cl1 Cl 0.46594 0.23010 0.23010 1.00000
  Cl2 Cl 0.53406 0.76417 0.76417 1.00000
  Cl3 Cl 1.00000 0.76417 0.23010 1.00000
  Cl4 Cl 1.00000 0.23010 0.76417 1.00000
  Cl5 Cl 0.00000 0.23886 0.23886 1.00000
  O1 O 0.00000 0.79814 0.79814 1.00000

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