导航

HEAS Data Platform · 材料科学计算数据库

Ac3Mg8Hg3

Alexandria ALEX

Alex-ID: agm005688733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3Mg8Hg3
Alex-ID
agm005688733
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
380.76
ų
晶胞参数 a
5.1244
Å
晶胞参数 b
9.3818
Å
晶胞参数 c
9.2292
Å
α 角
65.23
°
β 角
73.88
°
γ 角
74.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Mg8Hg3
Ac
3.00 · 21.4%
Mg
8.00 · 57.1%
Hg
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-0.2190
eV/atom
校正后总能量
-29.2312
eV
原始总能量
-29.2312
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
10.8016
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Ac(Mg2Hg)2 AcMgHg Ac2Mg17

计算时间

2023-06-30 23:21:41.235402

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: agm005688733).

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 agm005688733
data_agm005688733
_cell_length_a     5.12442
_cell_length_b     9.38182
_cell_length_c     9.22921
_cell_angle_alpha  65.23388
_cell_angle_beta   73.88182
_cell_angle_gamma  74.15097
_cell_volume       380.75502
_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 0.28212 0.71599 0.71978 1.00000
  Ac2 Ac 0.71788 0.28401 0.28022 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.13255 0.16250 0.57241 1.00000
  Mg2 Mg 0.86745 0.83750 0.42759 1.00000
  Mg3 Mg 0.85964 0.43117 0.84956 1.00000
  Mg4 Mg 0.14036 0.56883 0.15044 1.00000
  Mg5 Mg 0.50279 0.66642 0.32800 1.00000
  Mg6 Mg 0.49721 0.33358 0.67200 1.00000
  Mg7 Mg 0.34334 0.01353 0.29980 1.00000
  Mg8 Mg 0.65666 0.98647 0.70020 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.65432 0.70205 0.98931 1.00000
  Hg3 Hg 0.34568 0.29795 0.01069 1.00000
获取直接链接