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CaTlIn2

Alexandria ALEX

Alex-ID: agm002811790 · 空间群: I-42d (#122)

基础信息

化学式
CaTlIn2
Alex-ID
agm002811790
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
242.16
ų
晶胞参数 a
4.5850
Å
晶胞参数 b
4.5850
Å
晶胞参数 c
11.9669
Å
α 角
78.96
°
β 角
78.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaTlIn2
Tl
2.00 · 25.0%
Ca
2.00 · 25.0%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2252
eV/atom
形成能
-0.0856
eV/atom
校正后总能量
-20.5001
eV
原始总能量
-20.5001
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
5.8364
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

CaIn2 Tl

计算时间

2017-02-21 00:59:06

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: agm002811790).

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 agm002811790
data_agm002811790
_cell_length_a     4.58499
_cell_length_b     4.58499
_cell_length_c     11.96686
_cell_angle_alpha  78.95557
_cell_angle_beta   78.95557
_cell_angle_gamma  90.00000
_cell_volume       242.16026
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  In1 In 0.62936 0.12500 0.25000 1.00000
  In2 In 0.12064 0.62500 0.25000 1.00000
  In3 In 0.37500 0.37064 0.75000 1.00000
  In4 In 0.87500 0.87936 0.75000 1.00000
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