Ac2La3Pr5

Alexandria ALEX

Alex-ID: agm005606809 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ac2La3Pr5

Alex-ID

agm005606809

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

765.82

Å³

晶胞参数 a

10.8555

晶胞参数 b

10.8248

晶胞参数 c

11.7868

α 角

131.93

β 角

131.99

γ 角

63.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2La3Pr5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1660

eV/atom

形成能

0.1609

eV/atom

校正后总能量

-90.6203

原始总能量

-90.6203

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

34.7275

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

La3Pr5 Ac

计算时间

2023-06-24 19:56:00.278563

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: agm005606809).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005606809
data_agm005606809
_cell_length_a     10.85555
_cell_length_b     10.82482
_cell_length_c     11.78676
_cell_angle_alpha  131.93258
_cell_angle_beta   131.98739
_cell_angle_gamma  63.00005
_cell_volume       765.81724
_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 0.77623 0.02513 0.74839 1.00000
  Ac2 Ac 0.22377 0.97487 0.25161 1.00000
  Ac3 Ac 0.47216 0.72326 0.74839 1.00000
  Ac4 Ac 0.52784 0.27674 0.25161 1.00000
  La1 La 0.22447 0.97447 0.94894 1.00000
  La2 La 0.77553 0.02553 0.05106 1.00000
  La3 La 0.72177 0.47243 0.25032 1.00000
  La4 La 0.27823 0.52757 0.74968 1.00000
  La5 La 0.02855 0.77788 0.25032 1.00000
  La6 La 0.97145 0.22212 0.74968 1.00000
  Pr1 Pr 0.26069 0.51069 0.02137 1.00000
  Pr2 Pr 0.73931 0.48931 0.97863 1.00000
  Pr3 Pr 0.00908 0.75908 0.51815 1.00000
  Pr4 Pr 0.52324 0.27324 0.54648 1.00000
  Pr5 Pr 0.99092 0.24092 0.48185 1.00000
  Pr6 Pr 0.47676 0.72676 0.45352 1.00000
  Pr7 Pr 0.87076 0.62382 0.74892 1.00000
  Pr8 Pr 0.12924 0.37618 0.25108 1.00000
  Pr9 Pr 0.37816 0.12510 0.74892 1.00000
  Pr10 Pr 0.62184 0.87490 0.25108 1.00000

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