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AcInHPt2

Alexandria ALEX

Alex-ID: agm007221876 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AcInHPt2
Alex-ID
agm007221876
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
193.56
ų
晶胞参数 a
6.3579
Å
晶胞参数 b
6.3579
Å
晶胞参数 c
7.4763
Å
α 角
90.00
°
β 角
90.00
°
γ 角
140.17
°

组成

元素组成（原子分数）
组成信息
化学式
AcInHPt2
Ac
2.00 · 20.0%
In
2.00 · 20.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0674
eV/atom
形成能
-0.7057
eV/atom
校正后总能量
-51.6448
eV
原始总能量
-51.6448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
4.5919
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_64_spg63

分解产物

Ac(InPt)2 Ac2In2Pt3 Ac3In3Pt8 AcH4Pt

计算时间

2024-07-02 10:50:00.046195

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: agm007221876).

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 agm007221876
data_agm007221876
_cell_length_a     6.35786
_cell_length_b     6.35786
_cell_length_c     7.47632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.17220
_cell_volume       193.56039
_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
  Ac1 Ac 0.56348 0.43652 0.75000 1.00000
  Ac2 Ac 0.43652 0.56348 0.25000 1.00000
  In1 In 0.27977 0.72023 0.75000 1.00000
  In2 In 0.72023 0.27977 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.85457 0.14543 0.94669 1.00000
  Pt2 Pt 0.14543 0.85457 0.05331 1.00000
  Pt3 Pt 0.85457 0.14543 0.55331 1.00000
  Pt4 Pt 0.14543 0.85457 0.44669 1.00000
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