导航

HEAS Data Platform · 材料科学计算数据库

ZrTa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007677522 · 空间群: C2/m (#12)

基础信息

化学式
ZrTa(H3Pt)2
Alex-ID
agm007677522
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
92.06
ų
晶胞参数 a
4.2902
Å
晶胞参数 b
4.9909
Å
晶胞参数 c
5.1709
Å
α 角
110.62
°
β 角
89.95
°
γ 角
115.46
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTa(H3Pt)2
Zr
1.00 · 10.0%
Ta
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1381
eV/atom
形成能
-0.2868
eV/atom
校正后总能量
-54.8831
eV
原始总能量
-54.8831
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
2.5130
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_229_spg12

分解产物

TaPt2 Zr4H15 H2

计算时间

2025-05-27 05:33:08

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: agm007677522).

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 agm007677522
data_agm007677522
_cell_length_a     4.29023
_cell_length_b     4.99089
_cell_length_c     5.17085
_cell_angle_alpha  110.62324
_cell_angle_beta   89.95199
_cell_angle_gamma  115.46329
_cell_volume       92.05970
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  H1 H 0.59539 0.70821 0.17760 1.00000
  H2 H 0.11318 0.70835 0.17746 1.00000
  H3 H 0.43825 0.87657 0.82518 1.00000
  H4 H 0.40461 0.29179 0.82240 1.00000
  H5 H 0.88682 0.29165 0.82254 1.00000
  H6 H 0.56175 0.12343 0.17482 1.00000
  Pt1 Pt 0.78098 0.56167 0.36659 1.00000
  Pt2 Pt 0.21902 0.43833 0.63341 1.00000
获取直接链接