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BaY(H3Pt)2

Alexandria ALEX

Alex-ID: agm007472914 · 空间群: C2/c (#15)

基础信息

化学式
BaY(H3Pt)2
Alex-ID
agm007472914
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
269.10
ų
晶胞参数 a
6.3954
Å
晶胞参数 b
6.3954
Å
晶胞参数 c
7.4177
Å
α 角
71.98
°
β 角
71.98
°
γ 角
94.61
°

组成

元素组成(原子分数)
组成信息
化学式
BaY(H3Pt)2
Ba
2.00 · 10.0%
Y
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1666
eV/atom
形成能
-0.5367
eV/atom
校正后总能量
-90.7353
eV
原始总能量
-90.7353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
2.0157
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_492_spg15

分解产物

BaH4Pt YPt2 YH3 BaH6Pt

计算时间

2024-03-05 19:57:57.329822

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: agm007472914).

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 agm007472914
data_agm007472914
_cell_length_a     6.39537
_cell_length_b     6.39537
_cell_length_c     7.41767
_cell_angle_alpha  71.98004
_cell_angle_beta   71.98004
_cell_angle_gamma  94.61463
_cell_volume       269.10037
_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 0.62116 0.37884 0.75000 1.00000
  Ba2 Ba 0.37884 0.62116 0.25000 1.00000
  Y1 Y 0.08426 0.91574 0.75000 1.00000
  Y2 Y 0.91574 0.08426 0.25000 1.00000
  H1 H 0.05671 0.61238 0.63280 1.00000
  H2 H 0.38762 0.94329 0.86720 1.00000
  H3 H 0.94329 0.38762 0.36720 1.00000
  H4 H 0.61238 0.05671 0.13280 1.00000
  H5 H 0.16695 0.16406 0.42538 1.00000
  H6 H 0.83594 0.83305 0.07462 1.00000
  H7 H 0.83305 0.83594 0.57462 1.00000
  H8 H 0.16406 0.16695 0.92538 1.00000
  H9 H 0.16029 0.55984 0.97456 1.00000
  H10 H 0.44016 0.83971 0.52544 1.00000
  H11 H 0.83971 0.44016 0.02544 1.00000
  H12 H 0.55984 0.16029 0.47456 1.00000
  Pt1 Pt 0.41083 0.09258 0.32241 1.00000
  Pt2 Pt 0.90742 0.58917 0.17759 1.00000
  Pt3 Pt 0.58917 0.90742 0.67759 1.00000
  Pt4 Pt 0.09258 0.41083 0.82241 1.00000
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