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Ac12Tl2In5

Alexandria ALEX

Alex-ID: agm003371357 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac12Tl2In5
Alex-ID
agm003371357
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
758.73
ų
晶胞参数 a
8.5778
Å
晶胞参数 b
9.7310
Å
晶胞参数 c
10.1389
Å
α 角
87.46
°
β 角
90.00
°
γ 角
116.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ac12Tl2In5
Ac
12.00 · 63.2%
Tl
2.00 · 10.5%
In
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1903
eV/atom
形成能
-0.1211
eV/atom
校正后总能量
-70.1826
eV
原始总能量
-70.1826
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
20.9580
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_50_spg12

分解产物

Ac5In3 Ac5Tl3 Ac

计算时间

2022-02-07 02:05:28.295290

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: agm003371357).

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 agm003371357
data_agm003371357
_cell_length_a     8.57785
_cell_length_b     9.73098
_cell_length_c     10.13886
_cell_angle_alpha  87.45536
_cell_angle_beta   90.00000
_cell_angle_gamma  116.15170
_cell_volume       758.73384
_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 0.94583 0.89166 0.18247 1.00000
  Ac2 Ac 0.04526 0.64961 0.86872 1.00000
  Ac3 Ac 0.60435 0.64961 0.86872 1.00000
  Ac4 Ac 0.11792 0.71182 0.45419 1.00000
  Ac5 Ac 0.59390 0.71182 0.45419 1.00000
  Ac6 Ac 0.46959 0.93918 0.69775 1.00000
  Ac7 Ac 0.53041 0.06082 0.30225 1.00000
  Ac8 Ac 0.88208 0.28818 0.54581 1.00000
  Ac9 Ac 0.40610 0.28818 0.54581 1.00000
  Ac10 Ac 0.95474 0.35039 0.13128 1.00000
  Ac11 Ac 0.39565 0.35039 0.13128 1.00000
  Ac12 Ac 0.05417 0.10834 0.81753 1.00000
  Tl1 Tl 0.68334 0.00000 0.00000 1.00000
  Tl2 Tl 0.31666 1.00000 1.00000 1.00000
  In1 In 0.25695 0.51390 0.68699 1.00000
  In2 In 0.34918 0.69836 0.14724 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.65082 0.30164 0.85276 1.00000
  In5 In 0.74305 0.48610 0.31301 1.00000
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