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Pa3Be2Ir7

Alexandria ALEX

Alex-ID: agm101215313 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pa3Be2Ir7
Alex-ID
agm101215313
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
196.71
ų
晶胞参数 a
8.3778
Å
晶胞参数 b
8.3778
Å
晶胞参数 c
8.3778
Å
α 角
37.64
°
β 角
37.64
°
γ 角
37.64
°

组成

元素组成（原子分数）
组成信息
化学式
Pa3Be2Ir7
Pa
3.00 · 25.0%
Be
2.00 · 16.7%
Ir
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0602
eV/atom
形成能
-0.7438
eV/atom
校正后总能量
-106.9005
eV
原始总能量
-106.9005
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
11.8864
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Pa3BeIr5 PaIr3 Be2Ir

计算时间

2025-05-15 14:22:34

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: agm101215313).

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 agm101215313
data_agm101215313
_cell_length_a     8.37780
_cell_length_b     8.37780
_cell_length_c     8.37780
_cell_angle_alpha  37.63785
_cell_angle_beta   37.63785
_cell_angle_gamma  37.63785
_cell_volume       196.70616
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.85600 0.85600 0.85600 1.00000
  Pa3 Pa 0.14400 0.14400 0.14400 1.00000
  Be1 Be 0.66553 0.66553 0.66553 1.00000
  Be2 Be 0.33447 0.33447 0.33447 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.42543 0.42543 0.92668 1.00000
  Ir3 Ir 0.92668 0.42543 0.42543 1.00000
  Ir4 Ir 0.42543 0.92668 0.42543 1.00000
  Ir5 Ir 0.57457 0.57457 0.07332 1.00000
  Ir6 Ir 0.57457 0.07332 0.57457 1.00000
  Ir7 Ir 0.07332 0.57457 0.57457 1.00000
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