导航

HEAS Data Platform · 材料科学计算数据库

TbY2(H4Au)3

Alexandria ALEX

Alex-ID: agm006649564 · 空间群: P1 (#1)

基础信息

化学式
TbY2(H4Au)3
Alex-ID
agm006649564
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
198.30
ų
晶胞参数 a
6.1041
Å
晶胞参数 b
6.3870
Å
晶胞参数 c
6.2524
Å
α 角
105.59
°
β 角
117.94
°
γ 角
97.11
°

组成

元素组成(原子分数)
组成信息
化学式
TbY2(H4Au)3
Tb
1.00 · 5.6%
Y
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1282
eV/atom
形成能
-0.3570
eV/atom
校正后总能量
-72.6939
eV
原始总能量
-72.6939
eV

电子结构

间接带隙
0.7128
eV
直接带隙
1.2354
eV
费米能级态密度
-0.0579
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_745_spg1

分解产物

TbH3 Tb14Au51 YH3 H6Au

计算时间

2025-05-27 14:23:20

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: agm006649564).

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 agm006649564
data_agm006649564
_cell_length_a     6.10412
_cell_length_b     6.38699
_cell_length_c     6.25244
_cell_angle_alpha  105.58931
_cell_angle_beta   117.93798
_cell_angle_gamma  97.10846
_cell_volume       198.30369
_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
  Tb1 Tb 0.88885 0.91882 0.95333 1.00000
  Y1 Y 0.57379 0.34524 0.72659 1.00000
  Y2 Y 0.44146 0.67725 0.24750 1.00000
  H1 H 0.34072 0.34659 0.92853 1.00000
  H2 H 0.99039 0.60699 0.93407 1.00000
  H3 H 0.67409 0.02400 0.62028 1.00000
  H4 H 0.29771 0.93758 0.09753 1.00000
  H5 H 0.63855 0.38243 0.40658 1.00000
  H6 H 0.87803 0.74557 0.58447 1.00000
  H7 H 0.64270 0.67500 0.01659 1.00000
  H8 H 0.97952 0.30748 0.01782 1.00000
  H9 H 0.23695 0.97358 0.38712 1.00000
  H10 H 0.51572 0.00850 0.85316 1.00000
  H11 H 0.57678 0.65100 0.62164 1.00000
  H12 H 0.19307 0.46252 0.65306 1.00000
  Au1 Au 0.06534 0.87734 0.50375 1.00000
  Au2 Au 0.50916 0.16939 0.11404 1.00000
  Au3 Au 0.05717 0.39071 0.33394 1.00000
获取直接链接