导航

HEAS Data Platform · 材料科学计算数据库

BaTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007724558 · 空间群: C2/c (#15)

基础信息

化学式
BaTm(H3Au)2
Alex-ID
agm007724558
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
291.78
ų
晶胞参数 a
6.7327
Å
晶胞参数 b
6.7327
Å
晶胞参数 c
7.2817
Å
α 角
70.10
°
β 角
70.10
°
γ 角
84.39
°

组成

元素组成(原子分数)
组成信息
化学式
BaTm(H3Au)2
Ba
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1631
eV/atom
形成能
-0.3721
eV/atom
校正后总能量
-72.2173
eV
原始总能量
-72.2172
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
3.4835
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_374_spg15

分解产物

BaAu5 TmH3 Ba2(H2Au)3 H6Au

计算时间

2024-05-04 03:28:57.581358

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: agm007724558).

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 agm007724558
data_agm007724558
_cell_length_a     6.73270
_cell_length_b     6.73270
_cell_length_c     7.28173
_cell_angle_alpha  70.10205
_cell_angle_beta   70.10205
_cell_angle_gamma  84.38526
_cell_volume       291.78077
_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
  Ba1 Ba 0.38259 0.61741 0.25000 1.00000
  Ba2 Ba 0.61741 0.38259 0.75000 1.00000
  Tm1 Tm 0.86506 0.13494 0.25000 1.00000
  Tm2 Tm 0.13494 0.86506 0.75000 1.00000
  H1 H 0.36298 0.90014 0.44269 1.00000
  H2 H 0.09986 0.63702 0.05731 1.00000
  H3 H 0.63702 0.09986 0.55731 1.00000
  H4 H 0.90014 0.36298 0.94269 1.00000
  H5 H 0.31326 0.20595 0.61267 1.00000
  H6 H 0.79405 0.68674 0.88733 1.00000
  H7 H 0.68674 0.79405 0.38733 1.00000
  H8 H 0.20595 0.31326 0.11267 1.00000
  H9 H 0.58179 0.24949 0.16135 1.00000
  H10 H 0.75051 0.41821 0.33865 1.00000
  H11 H 0.41821 0.75051 0.83865 1.00000
  H12 H 0.24949 0.58179 0.66135 1.00000
  Au1 Au 0.12169 0.29560 0.78000 1.00000
  Au2 Au 0.70440 0.87831 0.72000 1.00000
  Au3 Au 0.87831 0.70440 0.22000 1.00000
  Au4 Au 0.29560 0.12169 0.28000 1.00000
获取直接链接