导航

HEAS Data Platform · 材料科学计算数据库

Ac3Ge2(HPt2)2

Alexandria ALEX

Alex-ID: agm004489097 · 空间群: I4/mmm (#139)

基础信息

化学式
Ac3Ge2(HPt2)2
Alex-ID
agm004489097
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
237.49
ų
晶胞参数 a
4.0444
Å
晶胞参数 b
4.0444
Å
晶胞参数 c
14.7984
Å
α 角
97.85
°
β 角
97.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ge2(HPt2)2
Ac
3.00 · 27.3%
Ge
2.00 · 18.2%
H
2.00 · 18.2%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2800
eV/atom
形成能
-0.6449
eV/atom
校正后总能量
-59.4850
eV
原始总能量
-59.4850
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
6.2166
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C3D4_41_spg139

分解产物

AcGePt AcH2Pt AcGePt2

计算时间

2022-06-17 21:20:09.279967

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: agm004489097).

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 agm004489097
data_agm004489097
_cell_length_a     4.04437
_cell_length_b     4.04437
_cell_length_c     14.79838
_cell_angle_alpha  97.85399
_cell_angle_beta   97.85399
_cell_angle_gamma  90.00000
_cell_volume       237.49325
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.19004 0.19004 0.38008 1.00000
  Ac3 Ac 0.80996 0.80996 0.61992 1.00000
  Ge1 Ge 0.44062 0.44062 0.88125 1.00000
  Ge2 Ge 0.55938 0.55938 0.11875 1.00000
  H1 H 0.28104 0.28104 0.56208 1.00000
  H2 H 0.71896 0.71896 0.43792 1.00000
  Pt1 Pt 0.39052 0.89052 0.78103 1.00000
  Pt2 Pt 0.89052 0.39052 0.78103 1.00000
  Pt3 Pt 0.10948 0.60948 0.21897 1.00000
  Pt4 Pt 0.60948 0.10948 0.21897 1.00000
获取直接链接