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Ac2Pr12Ho5

Alexandria ALEX

Alex-ID: agm005686942 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Pr12Ho5
Alex-ID
agm005686942
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
682.61
ų
晶胞参数 a
11.8361
Å
晶胞参数 b
8.9358
Å
晶胞参数 c
9.6666
Å
α 角
70.12
°
β 角
90.00
°
γ 角
131.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Pr12Ho5
Ac
2.00 · 10.5%
Pr
12.00 · 63.2%
Ho
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1160
eV/atom
形成能
0.1152
eV/atom
校正后总能量
-86.3278
eV
原始总能量
-86.3278
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
27.6947
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_218_spg12

分解产物

Pr2Ho7 Ac Pr

计算时间

2023-06-26 04:50:47.250601

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: agm005686942).

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 agm005686942
data_agm005686942
_cell_length_a     11.83605
_cell_length_b     8.93585
_cell_length_c     9.66658
_cell_angle_alpha  70.12194
_cell_angle_beta   90.00000
_cell_angle_gamma  131.47393
_cell_volume       682.60933
_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 0.73331 1.00000 1.00000 1.00000
  Ac2 Ac 0.26669 0.00000 0.00000 1.00000
  Pr1 Pr 0.12574 0.25148 0.05808 1.00000
  Pr2 Pr 0.05313 0.62177 0.79916 1.00000
  Pr3 Pr 0.56863 0.62177 0.79916 1.00000
  Pr4 Pr 0.17334 0.77932 0.42522 1.00000
  Pr5 Pr 0.60598 0.77932 0.42522 1.00000
  Pr6 Pr 0.42309 0.84617 0.77793 1.00000
  Pr7 Pr 0.57691 0.15383 0.22207 1.00000
  Pr8 Pr 0.82666 0.22068 0.57478 1.00000
  Pr9 Pr 0.39402 0.22068 0.57478 1.00000
  Pr10 Pr 0.94687 0.37823 0.20084 1.00000
  Pr11 Pr 0.43137 0.37823 0.20084 1.00000
  Pr12 Pr 0.87426 0.74852 0.94192 1.00000
  Ho1 Ho 0.18992 0.37985 0.66798 1.00000
  Ho2 Ho 0.30544 0.61087 0.24372 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.69456 0.38913 0.75628 1.00000
  Ho5 Ho 0.81008 0.62015 0.33202 1.00000
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