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Ac2Er3Hg4

Alexandria ALEX

Alex-ID: agm003336636 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Ac2Er3Hg4
Alex-ID
agm003336636
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
542.09
ų
晶胞参数 a
7.1402
Å
晶胞参数 b
8.4405
Å
晶胞参数 c
9.6775
Å
α 角
90.00
°
β 角
111.65
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Er3Hg4
Ac
4.00 · 22.2%
Er
6.00 · 33.3%
Hg
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0795
eV/atom
形成能
-0.3338
eV/atom
校正后总能量
-52.7072
eV
原始总能量
-52.7072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.6584
总磁矩
0.0029
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Er2Hg ErHg AcHg

计算时间

2022-02-01 23:47:56.569615

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: agm003336636).

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 agm003336636
data_agm003336636
_cell_length_a     7.14021
_cell_length_b     8.44053
_cell_length_c     9.67746
_cell_angle_alpha  90.00000
_cell_angle_beta   111.64837
_cell_angle_gamma  90.00000
_cell_volume       542.09487
_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 0.09892 0.59230 0.19783 1.00000
  Ac2 Ac 0.90108 0.40770 0.80217 1.00000
  Ac3 Ac 0.40108 0.09230 0.80217 1.00000
  Ac4 Ac 0.59892 0.90770 0.19783 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.51593 0.75000 0.53185 1.00000
  Er4 Er 0.98407 0.25000 0.46815 1.00000
  Er5 Er 0.48407 0.25000 0.46815 1.00000
  Er6 Er 0.01593 0.75000 0.53185 1.00000
  Hg1 Hg 0.68696 0.75000 0.87391 1.00000
  Hg2 Hg 0.81304 0.25000 0.12609 1.00000
  Hg3 Hg 0.31304 0.25000 0.12609 1.00000
  Hg4 Hg 0.18696 0.75000 0.87391 1.00000
  Hg5 Hg 0.17316 0.97215 0.34632 1.00000
  Hg6 Hg 0.82684 0.02785 0.65368 1.00000
  Hg7 Hg 0.32684 0.47215 0.65368 1.00000
  Hg8 Hg 0.67316 0.52785 0.34632 1.00000
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