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Ca9Tl3O2

Alexandria ALEX

Alex-ID: agm005609152 · 空间群: P-3m1 (#164)

基础信息

化学式
Ca9Tl3O2
Alex-ID
agm005609152
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
367.49
ų
晶胞参数 a
7.0208
Å
晶胞参数 b
7.0208
Å
晶胞参数 c
8.6088
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca9Tl3O2
Ca
9.00 · 64.3%
Tl
3.00 · 21.4%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0357
eV/atom
形成能
-1.1462
eV/atom
校正后总能量
-51.0807
eV
原始总能量
-49.6761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.2976
总磁矩
1.1555
μB

其他信息

原型 ID

A2B3C9_5_spg164

分解产物

Ca2Tl Ca8Tl3 CaO

计算时间

2023-06-14 08:44:37.638103

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: agm005609152).

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 agm005609152
data_agm005609152
_cell_length_a     7.02080
_cell_length_b     7.02080
_cell_length_c     8.60880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       367.49131
_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
  Ca1 Ca 0.17226 0.82774 0.67529 1.00000
  Ca2 Ca 0.17226 0.34453 0.67529 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.82774 0.65547 0.32471 1.00000
  Ca5 Ca 0.34453 0.17226 0.32471 1.00000
  Ca6 Ca 0.65547 0.82774 0.67529 1.00000
  Ca7 Ca 0.82774 0.17226 0.32471 1.00000
  Ca8 Ca 0.00000 0.50000 0.00000 1.00000
  Ca9 Ca 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.66270 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33333 0.66667 0.33730 1.00000
  O1 O 0.66667 0.33333 0.16444 1.00000
  O2 O 0.33333 0.66667 0.83556 1.00000
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