导航

HEAS Data Platform · 材料科学计算数据库

ZrH8Os2Pt

Alexandria ALEX

Alex-ID: agm007174791 · 空间群: P-1 (#2)

基础信息

化学式
ZrH8Os2Pt
Alex-ID
agm007174791
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
101.69
ų
晶胞参数 a
4.2306
Å
晶胞参数 b
4.3232
Å
晶胞参数 c
6.0423
Å
α 角
97.12
°
β 角
111.53
°
γ 角
91.56
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH8Os2Pt
Zr
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Pt
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1882
eV/atom
形成能
-0.0371
eV/atom
校正后总能量
-63.4585
eV
原始总能量
-63.4585
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0520
eV
费米能级态密度
1.8894
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

Zr4H15 ZrPt3 Os H2

计算时间

2024-03-16 07:20:33.874465

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: agm007174791).

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 agm007174791
data_agm007174791
_cell_length_a     4.23062
_cell_length_b     4.32324
_cell_length_c     6.04226
_cell_angle_alpha  97.11934
_cell_angle_beta   111.53321
_cell_angle_gamma  91.56211
_cell_volume       101.68983
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.46751 0.38495 0.33153 1.00000
  H2 H 0.94415 0.27292 0.22327 1.00000
  H3 H 0.53249 0.61505 0.66847 1.00000
  H4 H 0.66052 0.14746 0.63556 1.00000
  H5 H 0.33948 0.85254 0.36444 1.00000
  H6 H 0.06493 0.26719 0.58071 1.00000
  H7 H 0.93507 0.73281 0.41929 1.00000
  H8 H 0.05585 0.72708 0.77673 1.00000
  Os1 Os 0.68621 0.07165 0.34366 1.00000
  Os2 Os 0.31379 0.92835 0.65634 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
获取直接链接