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Ac2La4PrDy

Alexandria ALEX

Alex-ID: agm004865563 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac2La4PrDy
Alex-ID
agm004865563
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
304.27
ų
晶胞参数 a
3.7994
Å
晶胞参数 b
6.4746
Å
晶胞参数 c
12.5778
Å
α 角
79.54
°
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
Ac2La4PrDy
Ac
2.00 · 25.0%
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
0.0282
eV/atom
校正后总能量
-37.0890
eV
原始总能量
-37.0890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
14.7983
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_449_spg10

分解产物

La2Pr La5Pr LaDy4 Ac

计算时间

2022-07-16 18:11:29.002542

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: agm004865563).

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 agm004865563
data_agm004865563
_cell_length_a     3.79939
_cell_length_b     6.47465
_cell_length_c     12.57782
_cell_angle_alpha  79.53760
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99981
_cell_volume       304.26650
_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
  La1 La 0.00000 0.74583 0.75061 1.00000
  La2 La 1.00000 0.25417 0.24938 1.00000
  La3 La 0.50000 0.74483 0.25444 1.00000
  La4 La 0.50000 0.25517 0.74556 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
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