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AcPm2(TlIn)2

Alexandria ALEX

Alex-ID: agm004553751 · 空间群: R-3m (#166)

基础信息

化学式
AcPm2(TlIn)2
Alex-ID
agm004553751
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
221.00
ų
晶胞参数 a
5.1426
Å
晶胞参数 b
5.1426
Å
晶胞参数 c
10.0956
Å
α 角
75.24
°
β 角
75.24
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPm2(TlIn)2
Ac
1.00 · 14.3%
Pm
2.00 · 28.6%
Tl
2.00 · 28.6%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2416
eV/atom
形成能
-0.1936
eV/atom
校正后总能量
-25.2369
eV
原始总能量
-25.2369
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
6.4653
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_141_spg166

分解产物

Pm4TlIn3 Pm3In5 Ac3Tl5 PmIn

计算时间

2022-06-22 04:20:42.340225

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: agm004553751).

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 agm004553751
data_agm004553751
_cell_length_a     5.14265
_cell_length_b     5.14265
_cell_length_c     10.09562
_cell_angle_alpha  75.24436
_cell_angle_beta   75.24436
_cell_angle_gamma  60.00000
_cell_volume       221.00035
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.13294 0.13294 0.60119 1.00000
  Pm2 Pm 0.86706 0.86706 0.39881 1.00000
  Tl1 Tl 0.57241 0.57241 0.28276 1.00000
  Tl2 Tl 0.42759 0.42759 0.71724 1.00000
  In1 In 0.73291 0.73291 0.80128 1.00000
  In2 In 0.26709 0.26709 0.19872 1.00000
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