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Ac5La2Pr5

Alexandria ALEX

Alex-ID: agm005646130 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac5La2Pr5
Alex-ID
agm005646130
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
476.46
ų
晶胞参数 a
6.0417
Å
晶胞参数 b
9.6239
Å
晶胞参数 c
9.6501
Å
α 角
66.31
°
β 角
71.76
°
γ 角
71.71
°

组成

元素组成（原子分数）
组成信息
化学式
Ac5La2Pr5
Ac
5.00 · 41.7%
La
2.00 · 16.7%
Pr
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0529
eV/atom
形成能
0.0501
eV/atom
校正后总能量
-53.7161
eV
原始总能量
-53.7161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
17.9253
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_15_spg12

分解产物

La3Pr5 Ac Pr

计算时间

2023-06-19 03:00:49.974146

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: agm005646130).

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 agm005646130
data_agm005646130
_cell_length_a     6.04171
_cell_length_b     9.62394
_cell_length_c     9.65009
_cell_angle_alpha  66.31381
_cell_angle_beta   71.75754
_cell_angle_gamma  71.70621
_cell_volume       476.45777
_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 0.87854 0.78485 0.45807 1.00000
  Ac2 Ac 0.25150 0.74743 0.74956 1.00000
  Ac3 Ac 0.74850 0.25257 0.25044 1.00000
  Ac4 Ac 0.12146 0.21515 0.54193 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.87533 0.45087 0.79846 1.00000
  La2 La 0.12467 0.54913 0.20154 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.37602 0.29455 0.95340 1.00000
  Pr3 Pr 0.37723 0.96343 0.28210 1.00000
  Pr4 Pr 0.62277 0.03657 0.71789 1.00000
  Pr5 Pr 0.62398 0.70545 0.04660 1.00000
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