导航

HEAS Data Platform · 材料科学计算数据库

Pr5Tl2CdIr2

Alexandria ALEX

Alex-ID: agm005136755 · 空间群: P4/mbm (#127)

基础信息

化学式
Pr5Tl2CdIr2
Alex-ID
agm005136755
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
586.78
ų
晶胞参数 a
3.8648
Å
晶胞参数 b
12.3218
Å
晶胞参数 c
12.3218
Å
α 角
90.00
°
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
Pr5Tl2CdIr2
Pr
10.00 · 50.0%
Tl
4.00 · 20.0%
Cd
2.00 · 10.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0936
eV/atom
形成能
-0.4080
eV/atom
校正后总能量
-102.7551
eV
原始总能量
-102.7551
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
14.3488
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Pr5Tl2Ir Pr11Cd9Ir4 Pr2TlCd Pr2TlIr

计算时间

2022-07-14 17:23:44.655710

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: agm005136755).

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 agm005136755
data_agm005136755
_cell_length_a     3.86481
_cell_length_b     12.32177
_cell_length_c     12.32177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       586.77846
_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 0.50000 0.20739 0.07705 1.00000
  Pr2 Pr 0.50000 0.79261 0.92295 1.00000
  Pr3 Pr 0.50000 0.07705 0.79261 1.00000
  Pr4 Pr 0.50000 0.70739 0.42295 1.00000
  Pr5 Pr 0.50000 0.92295 0.20739 1.00000
  Pr6 Pr 0.50000 0.29261 0.57705 1.00000
  Pr7 Pr 0.50000 0.57705 0.70739 1.00000
  Pr8 Pr 0.50000 0.42295 0.29261 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67462 0.17462 1.00000
  Tl2 Tl 0.00000 0.32538 0.82538 1.00000
  Tl3 Tl 0.00000 0.17462 0.32538 1.00000
  Tl4 Tl 0.00000 0.82538 0.67462 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13003 0.63003 1.00000
  Ir2 Ir 0.00000 0.86997 0.36997 1.00000
  Ir3 Ir 0.00000 0.63003 0.86997 1.00000
  Ir4 Ir 0.00000 0.36997 0.13003 1.00000
获取直接链接