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ZrPa2Ir5Pt

Alexandria ALEX

Alex-ID: agm005175960 · 空间群: I4/mcm (#140)

基础信息

化学式
ZrPa2Ir5Pt
Alex-ID
agm005175960
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
354.97
ų
晶胞参数 a
8.0963
Å
晶胞参数 b
8.0963
Å
晶胞参数 c
7.8803
Å
α 角
120.91
°
β 角
120.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrPa2Ir5Pt
Zr
2.00 · 11.1%
Pa
4.00 · 22.2%
Ir
10.00 · 55.6%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.7100
eV/atom
形成能
-0.1947
eV/atom
校正后总能量
-159.3812
eV
原始总能量
-159.3812
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
16.2379
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_231_spg140

分解产物

PaIr3 ZrPaIrPt ZrPt

计算时间

2023-01-19 23:09:12.122373

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: agm005175960).

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 agm005175960
data_agm005175960
_cell_length_a     8.09634
_cell_length_b     8.09634
_cell_length_c     7.88030
_cell_angle_alpha  120.91108
_cell_angle_beta   120.91108
_cell_angle_gamma  90.00000
_cell_volume       354.96687
_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
  Zr1 Zr 0.25000 0.25000 0.50000 1.00000
  Zr2 Zr 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.12715 0.37285 0.00000 1.00000
  Pa2 Pa 0.62715 0.12715 1.00000 1.00000
  Pa3 Pa 0.37285 0.87285 0.00000 1.00000
  Pa4 Pa 0.87285 0.62715 0.00000 1.00000
  Ir1 Ir 0.93719 0.43719 0.27694 1.00000
  Ir2 Ir 0.66024 0.16024 0.72306 1.00000
  Ir3 Ir 0.06281 0.56281 0.72306 1.00000
  Ir4 Ir 0.16024 0.06281 0.72306 1.00000
  Ir5 Ir 0.56281 0.66024 0.72306 1.00000
  Ir6 Ir 0.83976 0.93719 0.27694 1.00000
  Ir7 Ir 0.43719 0.33976 0.27694 1.00000
  Ir8 Ir 0.33976 0.83976 0.27694 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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