导航

HEAS Data Platform · 材料科学计算数据库

TaTiH6Pd

Alexandria ALEX

Alex-ID: agm007122887 · 空间群: P1 (#1)

基础信息

化学式
TaTiH6Pd
Alex-ID
agm007122887
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
67.53
ų
晶胞参数 a
4.0253
Å
晶胞参数 b
3.5027
Å
晶胞参数 c
5.3719
Å
α 角
106.09
°
β 角
110.93
°
γ 角
90.15
°

组成

元素组成(原子分数)
组成信息
化学式
TaTiH6Pd
Ta
1.00 · 11.1%
Ti
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1112
eV/atom
形成能
-0.2117
eV/atom
校正后总能量
-46.2840
eV
原始总能量
-46.2840
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
2.2834
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_670_spg1

分解产物

Ta(TiH3)2 TaTiH4 H4Pd TaPd3

计算时间

2024-01-28 05:32:19.114542

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: agm007122887).

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 agm007122887
data_agm007122887
_cell_length_a     4.02527
_cell_length_b     3.50267
_cell_length_c     5.37193
_cell_angle_alpha  106.09352
_cell_angle_beta   110.92571
_cell_angle_gamma  90.15170
_cell_volume       67.53468
_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
  Ta1 Ta 0.92504 0.83201 0.98499 1.00000
  Ti1 Ti 0.57764 0.55066 0.30813 1.00000
  H1 H 0.34030 0.03527 0.30448 1.00000
  H2 H 0.69209 0.41194 0.65631 1.00000
  H3 H 0.01710 0.43177 0.16707 1.00000
  H4 H 0.80758 0.04255 0.29780 1.00000
  H5 H 0.39870 0.66031 0.95730 1.00000
  H6 H 0.93212 0.86098 0.64208 1.00000
  Pd1 Pd 0.30934 0.17467 0.68196 1.00000
获取直接链接