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AcPr7Hg4

Alexandria ALEX

Alex-ID: agm003669752 · 空间群: C2/m (#12)

基础信息

化学式
AcPr7Hg4
Alex-ID
agm003669752
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
391.04
ų
晶胞参数 a
6.1103
Å
晶胞参数 b
9.2793
Å
晶胞参数 c
8.1150
Å
α 角
70.66
°
β 角
67.88
°
γ 角
70.78
°

组成

元素组成(原子分数)
组成信息
化学式
AcPr7Hg4
Ac
1.00 · 8.3%
Pr
7.00 · 58.3%
Hg
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2128
eV/atom
形成能
-0.0881
eV/atom
校正后总能量
-40.0967
eV
原始总能量
-40.0967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
15.2556
总磁矩
0.2690
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

AcPrHg Pr2Hg

计算时间

2022-04-20 13:27:59.968944

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: agm003669752).

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 agm003669752
data_agm003669752
_cell_length_a     6.11026
_cell_length_b     9.27929
_cell_length_c     8.11503
_cell_angle_alpha  70.65880
_cell_angle_beta   67.88432
_cell_angle_gamma  70.77724
_cell_volume       391.03698
_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
  Pr1 Pr 0.79368 0.88807 0.52456 1.00000
  Pr2 Pr 0.20632 0.11193 0.47544 1.00000
  Pr3 Pr 0.06243 0.59756 0.27758 1.00000
  Pr4 Pr 0.93757 0.40244 0.72242 1.00000
  Pr5 Pr 0.27541 0.67403 0.77515 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.72459 0.32597 0.22485 1.00000
  Hg1 Hg 0.53856 0.28058 0.64230 1.00000
  Hg2 Hg 0.46144 0.71942 0.35770 1.00000
  Hg3 Hg 0.69283 0.66039 0.95395 1.00000
  Hg4 Hg 0.30717 0.33961 0.04605 1.00000
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