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Ac3BeGe3

Alexandria ALEX

Alex-ID: agm005963219 · 空间群: Imm2 (#44)

基础信息

化学式
Ac3BeGe3
Alex-ID
agm005963219
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
188.17
ų
晶胞参数 a
4.1795
Å
晶胞参数 b
4.7083
Å
晶胞参数 c
10.0673
Å
α 角
103.52
°
β 角
101.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3BeGe3
Ac
3.00 · 42.9%
Be
1.00 · 14.3%
Ge
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0401
eV/atom
形成能
-0.5923
eV/atom
校正后总能量
-34.0499
eV
原始总能量
-34.0499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
5.1968
总磁矩
0.5838
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

AcBe13 Ac3(BeGe2)2 Ac4Ge3

计算时间

2023-08-04 17:06:10.624568

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: agm005963219).

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 agm005963219
data_agm005963219
_cell_length_a     4.17948
_cell_length_b     4.70835
_cell_length_c     10.06727
_cell_angle_alpha  103.52351
_cell_angle_beta   101.98043
_cell_angle_gamma  90.00000
_cell_volume       188.17467
_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 0.31844 0.81844 0.63688 1.00000
  Ac2 Ac 0.68310 0.18310 0.36620 1.00000
  Ac3 Ac 0.00035 0.00035 0.00069 1.00000
  Be1 Be 0.43297 0.43297 0.86595 1.00000
  Ge1 Ge 0.13908 0.63908 0.27816 1.00000
  Ge2 Ge 0.87171 0.37171 0.74343 1.00000
  Ge3 Ge 0.55435 0.55435 0.10870 1.00000
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