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TlOsO3

Alexandria ALEX

Alex-ID: agm002228693 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
TlOsO3
Alex-ID
agm002228693
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
181.97
ų
晶胞参数 a
5.4127
Å
晶胞参数 b
5.4134
Å
晶胞参数 c
7.8231
Å
α 角
69.75
°
β 角
69.75
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlOsO3
Tl
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-1.3169
eV/atom
校正后总能量
-70.1106
eV
原始总能量
-65.8968
eV

电子结构

间接带隙
0.1256
eV
直接带隙
0.2246
eV
费米能级态密度
2.6611
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_20_spg148

分解产物

Tl3Os3O10 Tl5OsO6 Os

计算时间

2018-07-12 23:36:24

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: agm002228693).

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 agm002228693
data_agm002228693
_cell_length_a     5.41267
_cell_length_b     5.41338
_cell_length_c     7.82313
_cell_angle_alpha  69.74779
_cell_angle_beta   69.74819
_cell_angle_gamma  60.00241
_cell_volume       181.97124
_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 0.88365 0.88364 0.34903 1.00000
  Tl2 Tl 0.11635 0.11636 0.65097 1.00000
  Os1 Os 0.66661 0.66666 0.00010 1.00000
  Os2 Os 0.33339 0.33334 0.99990 1.00000
  O1 O 0.33740 0.56663 0.14375 1.00000
  O2 O 0.95210 0.33742 0.14374 1.00000
  O3 O 0.56658 0.95208 0.14378 1.00000
  O4 O 0.43342 0.04792 0.85622 1.00000
  O5 O 0.04790 0.66258 0.85626 1.00000
  O6 O 0.66260 0.43337 0.85625 1.00000
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