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ZrPt4

Alexandria ALEX

Alex-ID: agm005544490 · 空间群: Imma (#74)

基础信息

化学式
ZrPt4
Alex-ID
agm005544490
元素数
2
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
167.24
ų
晶胞参数 a
4.1731
Å
晶胞参数 b
5.6657
Å
晶胞参数 c
7.8999
Å
α 角
111.01
°
β 角
105.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrPt4
Zr
2.00 · 20.0%
Pt
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-0.7611
eV/atom
校正后总能量
-73.4120
eV
原始总能量
-73.4120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
5.7219
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_112_spg74

分解产物

ZrPt8 ZrPt3

计算时间

2023-05-29 03:35:13.667035

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: agm005544490).

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 agm005544490
data_agm005544490
_cell_length_a     4.17312
_cell_length_b     5.66566
_cell_length_c     7.89995
_cell_angle_alpha  111.01353
_cell_angle_beta   105.31486
_cell_angle_gamma  90.00000
_cell_volume       167.23570
_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 0.89077 0.14077 0.78154 1.00000
  Zr2 Zr 0.10923 0.85923 0.21846 1.00000
  Pt1 Pt 0.09673 0.34673 0.19345 1.00000
  Pt2 Pt 0.90327 0.65327 0.80655 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.69184 0.20068 0.38369 1.00000
  Pt6 Pt 0.30816 0.79932 0.61631 1.00000
  Pt7 Pt 0.30816 0.31699 0.61631 1.00000
  Pt8 Pt 0.69184 0.68301 0.38369 1.00000
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