导航

HEAS Data Platform · 材料科学计算数据库

ZrAgH7Pt2

Alexandria ALEX

Alex-ID: agm006744667 · 空间群: Imm2 (#44)

基础信息

化学式
ZrAgH7Pt2
Alex-ID
agm006744667
元素数
4
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
107.97
ų
晶胞参数 a
8.9552
Å
晶胞参数 b
8.9552
Å
晶胞参数 c
3.5874
Å
α 角
78.34
°
β 角
101.66
°
γ 角
32.67
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAgH7Pt2
Zr
1.00 · 9.1%
Ag
1.00 · 9.1%
H
7.00 · 63.6%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1306
eV/atom
形成能
-0.1759
eV/atom
校正后总能量
-48.1887
eV
原始总能量
-48.1887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
1.4287
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_264_spg5

分解产物

Zr4H15 ZrPt3 H2 Ag

计算时间

2025-05-27 21:26:20

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: agm006744667).

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 agm006744667
data_agm006744667
_cell_length_a     8.95515
_cell_length_b     8.95515
_cell_length_c     3.58740
_cell_angle_alpha  78.33590
_cell_angle_beta   101.66410
_cell_angle_gamma  32.67112
_cell_volume       107.96601
_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 0.50026 0.50026 0.00000 1.00000
  Ag1 Ag 0.75214 0.75214 0.50000 1.00000
  H1 H 0.59725 0.59725 0.50000 1.00000
  H2 H 0.99930 0.99930 0.00000 1.00000
  H3 H 0.90369 0.90369 0.50000 1.00000
  H4 H 0.78948 0.78948 0.00000 1.00000
  H5 H 0.10489 0.10489 0.50000 1.00000
  H6 H 0.20913 0.20913 0.00000 1.00000
  H7 H 0.38902 0.38902 0.50000 1.00000
  Pt1 Pt 0.89359 0.89359 0.00000 1.00000
  Pt2 Pt 0.10559 0.10559 0.00000 1.00000
获取直接链接