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Ac2TlCd2

Alexandria ALEX

Alex-ID: agm003390909 · 空间群: C2/m (#12)

基础信息

化学式
Ac2TlCd2
Alex-ID
agm003390909
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
327.84
ų
晶胞参数 a
5.0655
Å
晶胞参数 b
6.5136
Å
晶胞参数 c
11.0909
Å
α 角
87.44
°
β 角
76.80
°
γ 角
67.12
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2TlCd2
Ac
4.00 · 40.0%
Tl
2.00 · 20.0%
Cd
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-0.2952
eV/atom
校正后总能量
-27.8124
eV
原始总能量
-27.8124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
10.5705
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_497_spg12

分解产物

AcCd2 AcTl

计算时间

2022-02-10 01:31:14.644177

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: agm003390909).

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 agm003390909
data_agm003390909
_cell_length_a     5.06555
_cell_length_b     6.51359
_cell_length_c     11.09092
_cell_angle_alpha  87.44005
_cell_angle_beta   76.79920
_cell_angle_gamma  67.11738
_cell_volume       327.83909
_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
  Ac1 Ac 0.68385 0.29736 0.33494 1.00000
  Ac2 Ac 0.91522 0.27423 0.89533 1.00000
  Ac3 Ac 0.31615 0.70264 0.66506 1.00000
  Ac4 Ac 0.08478 0.72577 0.10467 1.00000
  Tl1 Tl 0.61485 0.10888 0.66142 1.00000
  Tl2 Tl 0.38515 0.89112 0.33858 1.00000
  Cd1 Cd 0.08019 0.28241 0.55720 1.00000
  Cd2 Cd 0.63532 0.83893 0.89043 1.00000
  Cd3 Cd 0.91981 0.71759 0.44280 1.00000
  Cd4 Cd 0.36468 0.16107 0.10957 1.00000
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