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PmPdBr

Alexandria ALEX

Alex-ID: agm005698841 · 空间群: R-3m (#166)

基础信息

化学式
PmPdBr
Alex-ID
agm005698841
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
181.83
ų
晶胞参数 a
4.3123
Å
晶胞参数 b
4.3123
Å
晶胞参数 c
11.5622
Å
α 角
79.25
°
β 角
79.25
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmPdBr
Pm
2.00 · 33.3%
Pd
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0672
eV/atom
形成能
-1.2335
eV/atom
校正后总能量
-30.6336
eV
原始总能量
-30.6336
eV

电子结构

间接带隙
0.8531
eV
直接带隙
0.9621
eV
费米能级态密度
-0.1424
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8468_spg166

分解产物

Pm3Pd5 Pm3Pd4 PmBr3

计算时间

2023-06-17 01:09:42.333867

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: agm005698841).

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 agm005698841
data_agm005698841
_cell_length_a     4.31228
_cell_length_b     4.31228
_cell_length_c     11.56225
_cell_angle_alpha  79.25243
_cell_angle_beta   79.25244
_cell_angle_gamma  60.00013
_cell_volume       181.83494
_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
  Pm1 Pm 0.44174 0.44174 0.67479 1.00000
  Pm2 Pm 0.55826 0.55826 0.32521 1.00000
  Pd1 Pd 0.15411 0.15411 0.53766 1.00000
  Pd2 Pd 0.84589 0.84589 0.46234 1.00000
  Br1 Br 0.72117 0.72117 0.83648 1.00000
  Br2 Br 0.27883 0.27883 0.16352 1.00000
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