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Ca4LaPr12

Alexandria ALEX

Alex-ID: agm099696331 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ca4LaPr12
Alex-ID
agm099696331
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
635.06
ų
晶胞参数 a
10.5766
Å
晶胞参数 b
10.5766
Å
晶胞参数 c
5.6770
Å
α 角
90.00
°
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
Ca4LaPr12
Ca
4.00 · 23.5%
La
1.00 · 5.9%
Pr
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1539
eV/atom
形成能
0.1528
eV/atom
校正后总能量
-67.7445
eV
原始总能量
-67.7445
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
17.6316
总磁矩
0.2905
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

La3Pr5 Ca Pr

计算时间

2025-04-13 08:06:55

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: agm099696331).

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 agm099696331
data_agm099696331
_cell_length_a     10.57664
_cell_length_b     10.57664
_cell_length_c     5.67698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.05725
_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
  Ca1 Ca 0.25531 0.25531 0.00000 1.00000
  Ca2 Ca 0.74469 0.25531 0.00000 1.00000
  Ca3 Ca 0.25531 0.74469 0.00000 1.00000
  Ca4 Ca 0.74469 0.74469 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.20454 0.50000 1.00000
  Pr2 Pr 0.00000 0.23709 0.50000 1.00000
  Pr3 Pr 0.50000 0.79546 0.50000 1.00000
  Pr4 Pr 0.00000 0.76291 0.50000 1.00000
  Pr5 Pr 0.20454 0.50000 0.50000 1.00000
  Pr6 Pr 0.79546 0.50000 0.50000 1.00000
  Pr7 Pr 0.23709 0.00000 0.50000 1.00000
  Pr8 Pr 0.76291 0.00000 0.50000 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.50000 0.00000 1.00000
  Pr11 Pr 0.50000 0.00000 0.00000 1.00000
  Pr12 Pr 0.00000 0.00000 0.00000 1.00000
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