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Ac2(LaNd)5

Alexandria ALEX

Alex-ID: agm005653072 · 空间群: C2/m (#12)

基础信息

化学式
Ac2(LaNd)5
Alex-ID
agm005653072
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
449.78
ų
晶胞参数 a
5.3380
Å
晶胞参数 b
8.3797
Å
晶胞参数 c
11.2572
Å
α 角
72.57
°
β 角
76.29
°
γ 角
71.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2(LaNd)5
Ac
2.00 · 16.7%
La
5.00 · 41.7%
Nd
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
0.0211
eV/atom
校正后总能量
-56.4633
eV
原始总能量
-56.4633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
21.3689
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

LaNd Ac

计算时间

2023-06-19 01:58:46.081195

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: agm005653072).

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 agm005653072
data_agm005653072
_cell_length_a     5.33799
_cell_length_b     8.37973
_cell_length_c     11.25718
_cell_angle_alpha  72.57136
_cell_angle_beta   76.28504
_cell_angle_gamma  71.42745
_cell_volume       449.78243
_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 0.91712 0.41750 0.74826 1.00000
  Ac2 Ac 0.08288 0.58250 0.25174 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.33518 0.33054 0.99910 1.00000
  La3 La 0.41377 0.92130 0.25116 1.00000
  La4 La 0.58623 0.07870 0.74884 1.00000
  La5 La 0.66482 0.66946 0.00090 1.00000
  Nd1 Nd 0.82983 0.83975 0.50058 1.00000
  Nd2 Nd 0.24805 0.75399 0.74992 1.00000
  Nd3 Nd 0.75195 0.24601 0.25008 1.00000
  Nd4 Nd 0.17017 0.16025 0.49942 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
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