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Ac4Pm3Ho2

Alexandria ALEX

Alex-ID: agm005641785 · 空间群: C2/m (#12)

基础信息

化学式
Ac4Pm3Ho2
Alex-ID
agm005641785
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
342.54
ų
晶胞参数 a
5.4001
Å
晶胞参数 b
6.4488
Å
晶胞参数 c
11.3054
Å
α 角
74.80
°
β 角
90.01
°
γ 角
65.33
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4Pm3Ho2
Ac
4.00 · 44.4%
Pm
3.00 · 33.3%
Ho
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0518
eV/atom
形成能
0.0500
eV/atom
校正后总能量
-39.3928
eV
原始总能量
-39.3928
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
14.0298
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1067_spg12

分解产物

Pm3Ho5 Ac Pm

计算时间

2023-06-27 22:10:36.257010

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: agm005641785).

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 agm005641785
data_agm005641785
_cell_length_a     5.40010
_cell_length_b     6.44883
_cell_length_c     11.30538
_cell_angle_alpha  74.79922
_cell_angle_beta   90.00554
_cell_angle_gamma  65.32705
_cell_volume       342.53766
_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 0.66607 0.66791 0.88898 1.00000
  Ac2 Ac 0.00313 0.99352 0.33173 1.00000
  Ac3 Ac 0.99687 0.00648 0.66827 1.00000
  Ac4 Ac 0.33393 0.33209 0.11102 1.00000
  Pm1 Pm 0.33397 0.33214 0.44790 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66603 0.66786 0.55210 1.00000
  Ho1 Ho 0.32849 0.34281 0.77224 1.00000
  Ho2 Ho 0.67151 0.65719 0.22776 1.00000
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