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Zr2OsPt2

Alexandria ALEX

Alex-ID: agm002951963 · 空间群: I4/mmm (#139)

基础信息

化学式
Zr2OsPt2
Alex-ID
agm002951963
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
97.70
ų
晶胞参数 a
3.6225
Å
晶胞参数 b
3.6225
Å
晶胞参数 c
7.8731
Å
α 角
76.70
°
β 角
76.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2OsPt2
Os
1.00 · 20.0%
Zr
2.00 · 40.0%
Pt
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.6025
eV/atom
形成能
-0.2595
eV/atom
校正后总能量
-41.7994
eV
原始总能量
-41.7994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
3.3453
总磁矩
-0.3425
μB

其他信息

原型 ID

AB2C2_582_spg139

分解产物

ZrOs2 Zr7Pt10 ZrPt

计算时间

2023-03-27 07:21:09.432106

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: agm002951963).

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 agm002951963
data_agm002951963
_cell_length_a     3.62255
_cell_length_b     3.62255
_cell_length_c     7.87310
_cell_angle_alpha  76.69947
_cell_angle_beta   76.69947
_cell_angle_gamma  90.00000
_cell_volume       97.69628
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.39643 0.39643 0.20715 1.00000
  Zr2 Zr 0.60357 0.60357 0.79285 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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