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CaTl2AsO4

Alexandria ALEX

Alex-ID: agm004768359 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
CaTl2AsO4
Alex-ID
agm004768359
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
357.47
ų
晶胞参数 a
5.7937
Å
晶胞参数 b
6.2663
Å
晶胞参数 c
11.4757
Å
α 角
83.30
°
β 角
75.38
°
γ 角
62.46
°

组成

元素组成（原子分数）
组成信息
化学式
CaTl2AsO4
Ca
2.00 · 12.5%
Tl
4.00 · 25.0%
As
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3252
eV/atom
形成能
-1.6176
eV/atom
校正后总能量
-88.3153
eV
原始总能量
-82.6969
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
3.0357
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Tl3AsO4 Ca3(AsO4)2 Tl

计算时间

2022-07-18 15:35:51.116976

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: agm004768359).

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 agm004768359
data_agm004768359
_cell_length_a     5.79374
_cell_length_b     6.26626
_cell_length_c     11.47570
_cell_angle_alpha  83.29831
_cell_angle_beta   75.37834
_cell_angle_gamma  62.46458
_cell_volume       357.46851
_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 0.75000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.15458 1.00000 0.69085 1.00000
  Tl2 Tl 0.84542 0.00000 0.30915 1.00000
  Tl3 Tl 0.59542 0.50000 0.80915 1.00000
  Tl4 Tl 0.90458 0.50000 0.19085 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36014 0.82342 0.08578 1.00000
  O2 O 0.26935 0.17658 0.91422 1.00000
  O3 O 0.81644 0.82342 0.91422 1.00000
  O4 O 0.55407 0.17658 0.08578 1.00000
  O5 O 0.38986 0.67658 0.41422 1.00000
  O6 O 0.48065 0.32342 0.58578 1.00000
  O7 O 0.93356 0.67658 0.58578 1.00000
  O8 O 0.19593 0.32342 0.41422 1.00000
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