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Ac2PmPr4Ho

Alexandria ALEX

Alex-ID: agm004867448 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac2PmPr4Ho
Alex-ID
agm004867448
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
298.53
ų
晶胞参数 a
3.7752
Å
晶胞参数 b
6.4307
Å
晶胞参数 c
12.5039
Å
α 角
79.56
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2PmPr4Ho
Ac
2.00 · 25.0%
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Ho
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0849
eV/atom
形成能
0.0342
eV/atom
校正后总能量
-36.4082
eV
原始总能量
-36.4082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
12.9063
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_449_spg10

分解产物

Pm2Ho7 Pr2Ho7 Ac12Pm5Pr Pr

计算时间

2022-07-19 12:12:58.356461

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: agm004867448).

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 agm004867448
data_agm004867448
_cell_length_a     3.77515
_cell_length_b     6.43073
_cell_length_c     12.50389
_cell_angle_alpha  79.55775
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99978
_cell_volume       298.52944
_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 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.74559 0.75411 1.00000
  Pr2 Pr 1.00000 0.25441 0.24589 1.00000
  Pr3 Pr 0.50000 0.74556 0.25136 1.00000
  Pr4 Pr 0.50000 0.25444 0.74864 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
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