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Ac2Pr3NdY6

Alexandria ALEX

Alex-ID: agm004632001 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac2Pr3NdY6
Alex-ID
agm004632001
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
421.66
ų
晶胞参数 a
6.4162
Å
晶胞参数 b
6.4162
Å
晶胞参数 c
12.0175
Å
α 角
95.10
°
β 角
95.10
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Pr3NdY6
Ac
2.00 · 16.7%
Pr
3.00 · 25.0%
Nd
1.00 · 8.3%
Y
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
0.0226
eV/atom
校正后总能量
-65.8479
eV
原始总能量
-65.8479
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
13.2379
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

PrY2 Pr3NdY4 Pr2NdY6 Ac

计算时间

2022-06-30 21:40:08.249377

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: agm004632001).

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 agm004632001
data_agm004632001
_cell_length_a     6.41621
_cell_length_b     6.41621
_cell_length_c     12.01746
_cell_angle_alpha  95.10059
_cell_angle_beta   95.10059
_cell_angle_gamma  119.99078
_cell_volume       421.66473
_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 0.33341 0.66659 0.00000 1.00000
  Ac2 Ac 0.66659 0.33341 0.00000 1.00000
  Pr1 Pr 0.16664 0.83336 0.50000 1.00000
  Pr2 Pr 0.83336 0.16664 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91579 0.58457 0.74636 1.00000
  Y2 Y 0.75311 0.75311 0.25371 1.00000
  Y3 Y 0.08421 0.41543 0.25364 1.00000
  Y4 Y 0.58457 0.91579 0.74636 1.00000
  Y5 Y 0.24689 0.24689 0.74629 1.00000
  Y6 Y 0.41543 0.08421 0.25364 1.00000
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