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Ac6Pr4Nd

Alexandria ALEX

Alex-ID: agm006090477 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ac6Pr4Nd
Alex-ID
agm006090477
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
486.42
ų
晶胞参数 a
11.4531
Å
晶胞参数 b
11.4531
Å
晶胞参数 c
11.4531
Å
α 角
50.00
°
β 角
145.22
°
γ 角
145.22
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6Pr4Nd
Ac
6.00 · 54.5%
Pr
4.00 · 36.4%
Nd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.3031
eV/atom
形成能
0.3031
eV/atom
校正后总能量
-45.2247
eV
原始总能量
-45.2246
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
18.2258
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_73_spg8

分解产物

PrNd2 Ac Pr

计算时间

2023-10-07 18:53:41

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: agm006090477).

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 agm006090477
data_agm006090477
_cell_length_a     11.45311
_cell_length_b     11.45311
_cell_length_c     11.45311
_cell_angle_alpha  50.00254
_cell_angle_beta   145.22286
_cell_angle_gamma  145.22286
_cell_volume       486.41811
_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 0.88924 0.48975 1.00000
  Ac2 Ac 0.00000 0.48975 0.88924 1.00000
  Ac3 Ac 0.39949 0.51025 0.51025 1.00000
  Ac4 Ac 0.50000 0.50000 0.00000 1.00000
  Ac5 Ac 0.60051 0.11076 0.11076 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 1.00000 0.67072 0.05924 1.00000
  Pr2 Pr 0.38852 0.32928 0.32928 1.00000
  Pr3 Pr 0.00000 0.05924 0.67072 1.00000
  Pr4 Pr 0.61148 0.94076 0.94076 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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