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Pr2Ho3Tl4

Alexandria ALEX

Alex-ID: agm034355905 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pr2Ho3Tl4
Alex-ID
agm034355905
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
540.40
ų
晶胞参数 a
8.4358
Å
晶胞参数 b
8.0409
Å
晶胞参数 c
8.3876
Å
α 角
71.77
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Ho3Tl4
Pr
4.00 · 22.2%
Ho
6.00 · 33.3%
Tl
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3663
eV/atom
校正后总能量
-72.1312
eV
原始总能量
-72.1312
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
16.9021
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Pr2Ho3Tl4

计算时间

2024-08-04 18:21:49.639464

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: agm034355905).

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 agm034355905
data_agm034355905
_cell_length_a     8.43582
_cell_length_b     8.04086
_cell_length_c     8.38762
_cell_angle_alpha  71.77325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.39618
_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
  Pr1 Pr 0.68316 0.43367 0.19005 1.00000
  Pr2 Pr 0.18316 0.06633 0.80995 1.00000
  Pr3 Pr 0.31684 0.56633 0.80995 1.00000
  Pr4 Pr 0.81684 0.93367 0.19005 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.16548 0.24989 0.24598 1.00000
  Ho4 Ho 0.66548 0.25011 0.75402 1.00000
  Ho5 Ho 0.83452 0.75011 0.75402 1.00000
  Ho6 Ho 0.33452 0.74989 0.24598 1.00000
  Tl1 Tl 0.46447 0.15055 0.08241 1.00000
  Tl2 Tl 0.96447 0.34945 0.91759 1.00000
  Tl3 Tl 0.53553 0.84945 0.91759 1.00000
  Tl4 Tl 0.03553 0.65055 0.08241 1.00000
  Tl5 Tl 0.86852 0.13355 0.49415 1.00000
  Tl6 Tl 0.36852 0.36645 0.50585 1.00000
  Tl7 Tl 0.13148 0.86645 0.50585 1.00000
  Tl8 Tl 0.63148 0.63355 0.49415 1.00000
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