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CaAc5LaPr2

Alexandria ALEX

Alex-ID: agm005164331 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
CaAc5LaPr2
Alex-ID
agm005164331
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
779.52
ų
晶胞参数 a
9.9974
Å
晶胞参数 b
9.9974
Å
晶胞参数 c
10.5263
Å
α 角
118.35
°
β 角
118.35
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaAc5LaPr2
Ca
2.00 · 11.1%
Ac
10.00 · 55.6%
La
2.00 · 11.1%
Pr
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2609
eV/atom
形成能
0.2590
eV/atom
校正后总能量
-69.4172
eV
原始总能量
-69.4172
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
28.4806
总磁矩
0.0026
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

La3Pr5 Ca Pr Ac

计算时间

2023-01-21 06:35:32.171184

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: agm005164331).

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 agm005164331
data_agm005164331
_cell_length_a     9.99739
_cell_length_b     9.99739
_cell_length_c     10.52629
_cell_angle_alpha  118.35137
_cell_angle_beta   118.35137
_cell_angle_gamma  90.00000
_cell_volume       779.52117
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Ac1 Ac 0.92425 0.42425 0.25952 1.00000
  Ac2 Ac 0.66474 0.16474 0.74048 1.00000
  Ac3 Ac 0.07575 0.57575 0.74048 1.00000
  Ac4 Ac 0.16474 0.07575 0.74048 1.00000
  Ac5 Ac 0.57575 0.66474 0.74048 1.00000
  Ac6 Ac 0.83526 0.92425 0.25952 1.00000
  Ac7 Ac 0.42425 0.33526 0.25952 1.00000
  Ac8 Ac 0.33526 0.83526 0.25952 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.10623 0.39377 0.00000 1.00000
  Pr2 Pr 0.60623 0.10623 1.00000 1.00000
  Pr3 Pr 0.39377 0.89377 0.00000 1.00000
  Pr4 Pr 0.89377 0.60623 0.00000 1.00000
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