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TlOs2IO8

Alexandria ALEX

Alex-ID: agm004875147 · 空间群: C2/m (#12)

基础信息

化学式
TlOs2IO8
Alex-ID
agm004875147
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
283.86
ų
晶胞参数 a
5.5439
Å
晶胞参数 b
10.6080
Å
晶胞参数 c
10.9410
Å
α 角
27.23
°
β 角
75.32
°
γ 角
74.85
°

组成

元素组成(原子分数)
组成信息
化学式
TlOs2IO8
Tl
1.00 · 8.3%
Os
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-1.3444
eV/atom
校正后总能量
-82.1743
eV
原始总能量
-76.5560
eV

电子结构

间接带隙
0.3232
eV
直接带隙
0.4890
eV
费米能级态密度
-0.1890
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_995_spg12

分解产物

OsO4 TlI

计算时间

2023-01-09 09:24:17.454865

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: agm004875147).

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 agm004875147
data_agm004875147
_cell_length_a     5.54392
_cell_length_b     10.60800
_cell_length_c     10.94105
_cell_angle_alpha  27.22967
_cell_angle_beta   75.32392
_cell_angle_gamma  74.85229
_cell_volume       283.86148
_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 0.50000 0.50000 1.00000
  Os1 Os 0.31772 0.19824 0.16632 1.00000
  Os2 Os 0.68228 0.80176 0.83368 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76316 0.58431 0.88936 1.00000
  O2 O 0.62651 0.61386 0.13312 1.00000
  O3 O 0.23684 0.41569 0.11064 1.00000
  O4 O 0.37349 0.38614 0.86688 1.00000
  O5 O 0.58351 0.98947 0.34666 1.00000
  O6 O 0.41649 0.01053 0.65334 1.00000
  O7 O 0.08036 0.98947 0.34666 1.00000
  O8 O 0.91964 0.01053 0.65334 1.00000
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