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Ac2InHgGe

Alexandria ALEX

Alex-ID: agm004989656 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ac2InHgGe
Alex-ID
agm004989656
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
325.16
ų
晶胞参数 a
4.9053
Å
晶胞参数 b
8.2894
Å
晶胞参数 c
8.0006
Å
α 角
91.80
°
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
Ac2InHgGe
Ac
4.00 · 40.0%
In
2.00 · 20.0%
Hg
2.00 · 20.0%
Ge
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-0.4783
eV/atom
校正后总能量
-36.7123
eV
原始总能量
-36.7123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
7.6939
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1543_spg11

分解产物

AcInHg AcHg2 Ac2InGe2 Ac4Ge3

计算时间

2022-07-04 07:32:14.522419

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: agm004989656).

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 agm004989656
data_agm004989656
_cell_length_a     4.90531
_cell_length_b     8.28943
_cell_length_c     8.00060
_cell_angle_alpha  91.80015
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.16190
_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 0.75000 0.79768 0.50509 1.00000
  Ac2 Ac 0.75000 0.77625 0.00721 1.00000
  Ac3 Ac 0.25000 0.20232 0.49491 1.00000
  Ac4 Ac 0.25000 0.22375 0.99279 1.00000
  In1 In 0.25000 0.57540 0.72149 1.00000
  In2 In 0.75000 0.42460 0.27851 1.00000
  Hg1 Hg 0.25000 0.61802 0.26699 1.00000
  Hg2 Hg 0.75000 0.38198 0.73301 1.00000
  Ge1 Ge 0.25000 0.90387 0.76191 1.00000
  Ge2 Ge 0.75000 0.09613 0.23809 1.00000
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