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LaTl2IO8

Alexandria ALEX

Alex-ID: agm004903608 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LaTl2IO8
Alex-ID
agm004903608
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
185.01
ų
晶胞参数 a
5.1355
Å
晶胞参数 b
5.1393
Å
晶胞参数 c
7.0562
Å
α 角
85.31
°
β 角
85.40
°
γ 角
89.84
°

组成

元素组成（原子分数）
组成信息
化学式
LaTl2IO8
La
1.00 · 8.3%
Tl
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
0.0744
eV/atom
形成能
-1.5228
eV/atom
校正后总能量
-69.1495
eV
原始总能量
-63.5312
eV

电子结构

间接带隙
0.4613
eV
直接带隙
0.4841
eV
费米能级态密度
0.1344
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_313_spg2

分解产物

La3IO8 LaO3 Tl6IO12 LaIO5

计算时间

2023-01-03 07:15:36.410900

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: agm004903608).

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 agm004903608
data_agm004903608
_cell_length_a     5.13549
_cell_length_b     5.13933
_cell_length_c     7.05622
_cell_angle_alpha  85.31361
_cell_angle_beta   85.40070
_cell_angle_gamma  89.84471
_cell_volume       185.01296
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.46245 0.46214 0.74965 1.00000
  Tl2 Tl 0.53755 0.53786 0.25035 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15885 0.80455 0.20039 1.00000
  O2 O 0.72976 0.73282 0.99856 1.00000
  O3 O 0.80658 0.16082 0.19987 1.00000
  O4 O 0.84115 0.19545 0.79961 1.00000
  O5 O 0.27024 0.26718 0.00144 1.00000
  O6 O 0.19342 0.83918 0.80013 1.00000
  O7 O 0.68147 0.68455 0.52619 1.00000
  O8 O 0.31853 0.31545 0.47381 1.00000
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