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AlH3Pt

Alexandria ALEX

Alex-ID: agm007408694 · 空间群: P2_1/c (#14)

基础信息

化学式
AlH3Pt
Alex-ID
agm007408694
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
193.18
ų
晶胞参数 a
4.4994
Å
晶胞参数 b
5.7426
Å
晶胞参数 c
8.7796
Å
α 角
58.38
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AlH3Pt
Al
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3075
eV/atom
形成能
-0.1059
eV/atom
校正后总能量
-80.3297
eV
原始总能量
-80.3297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1509
eV
费米能级态密度
1.6161
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5036_spg14

分解产物

H2 AlPt

计算时间

2024-08-14 00:07:42.176613

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: agm007408694).

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 agm007408694
data_agm007408694
_cell_length_a     4.49944
_cell_length_b     5.74265
_cell_length_c     8.77962
_cell_angle_alpha  58.38314
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.18286
_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
  Al1 Al 0.61506 0.91903 0.17248 1.00000
  Al2 Al 0.38494 0.08097 0.82752 1.00000
  Al3 Al 0.11506 0.08097 0.32752 1.00000
  Al4 Al 0.88494 0.91903 0.67248 1.00000
  H1 H 0.95771 0.47064 0.20097 1.00000
  H2 H 0.04229 0.52936 0.79903 1.00000
  H3 H 0.45771 0.52936 0.29903 1.00000
  H4 H 0.54229 0.47064 0.70097 1.00000
  H5 H 0.66797 0.61541 0.95558 1.00000
  H6 H 0.33203 0.38459 0.04442 1.00000
  H7 H 0.16797 0.38459 0.54442 1.00000
  H8 H 0.83203 0.61541 0.45558 1.00000
  H9 H 0.24958 0.93043 0.55938 1.00000
  H10 H 0.75042 0.06957 0.44062 1.00000
  H11 H 0.74958 0.06957 0.94062 1.00000
  H12 H 0.25042 0.93043 0.05938 1.00000
  Pt1 Pt 0.39183 0.66537 0.80335 1.00000
  Pt2 Pt 0.60817 0.33463 0.19665 1.00000
  Pt3 Pt 0.89183 0.33463 0.69665 1.00000
  Pt4 Pt 0.10817 0.66537 0.30335 1.00000
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