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Ac(H2Pt)2

Alexandria ALEX

Alex-ID: agm006523914 · 空间群: P2_1/m (#11)

基础信息

化学式
Ac(H2Pt)2
Alex-ID
agm006523914
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
183.96
ų
晶胞参数 a
8.4674
Å
晶胞参数 b
4.4808
Å
晶胞参数 c
5.7071
Å
α 角
58.16
°
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
Ac(H2Pt)2
Ac
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1092
eV/atom
形成能
-0.4743
eV/atom
校正后总能量
-65.1269
eV
原始总能量
-65.1269
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
4.2887
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3998_spg11

分解产物

AcH5Pt AcH6Pt AcPt5

计算时间

2024-02-27 18:51:17.161470

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: agm006523914).

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 agm006523914
data_agm006523914
_cell_length_a     8.46745
_cell_length_b     4.48075
_cell_length_c     5.70711
_cell_angle_alpha  58.16407
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.95627
_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 0.25000 0.35252 0.16239 1.00000
  Ac2 Ac 0.75000 0.64748 0.83761 1.00000
  H1 H 0.98823 0.24337 0.98084 1.00000
  H2 H 0.51177 0.24337 0.98084 1.00000
  H3 H 0.01177 0.75663 0.01916 1.00000
  H4 H 0.48823 0.75663 0.01916 1.00000
  H5 H 0.25000 0.05053 0.72886 1.00000
  H6 H 0.75000 0.94947 0.27114 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.54404 0.82209 0.29301 1.00000
  Pt2 Pt 0.04404 0.17791 0.70699 1.00000
  Pt3 Pt 0.95596 0.82209 0.29301 1.00000
  Pt4 Pt 0.45596 0.17791 0.70699 1.00000
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