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Pr2Al3Cu14

Alexandria ALEX

Alex-ID: agm007982295 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Pr2Al3Cu14
Alex-ID
agm007982295
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
280.85
ų
晶胞参数 a
6.5940
Å
晶胞参数 b
6.5940
Å
晶胞参数 c
6.5940
Å
α 角
83.04
°
β 角
83.04
°
γ 角
83.04
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Al3Cu14
Pr
2.00 · 10.5%
Al
3.00 · 15.8%
Cu
14.00 · 73.7%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-0.1571
eV/atom
校正后总能量
-82.0290
eV
原始总能量
-82.0290
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
12.5982
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C14_16_spg160

分解产物

PrAl4Cu9 PrAlCu4 Cu

计算时间

2024-05-09 08:58:49.558760

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: agm007982295).

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 agm007982295
data_agm007982295
_cell_length_a     6.59398
_cell_length_b     6.59398
_cell_length_c     6.59398
_cell_angle_alpha  83.04134
_cell_angle_beta   83.04134
_cell_angle_gamma  83.04134
_cell_volume       280.84743
_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
  Pr1 Pr 0.64912 0.64912 0.64912 1.00000
  Pr2 Pr 0.33424 0.33424 0.33424 1.00000
  Al1 Al 0.14772 0.66003 0.66003 1.00000
  Al2 Al 0.66003 0.66003 0.14772 1.00000
  Al3 Al 0.66003 0.14772 0.66003 1.00000
  Cu1 Cu 0.89841 0.89841 0.89841 1.00000
  Cu2 Cu 0.09600 0.09600 0.09600 1.00000
  Cu3 Cu 0.00210 0.00210 0.50188 1.00000
  Cu4 Cu 0.00210 0.50188 0.00210 1.00000
  Cu5 Cu 0.50188 0.00210 0.00210 1.00000
  Cu6 Cu 0.29461 0.71058 0.00195 1.00000
  Cu7 Cu 0.71058 0.00195 0.29461 1.00000
  Cu8 Cu 0.00195 0.29461 0.71058 1.00000
  Cu9 Cu 0.29461 0.00195 0.71058 1.00000
  Cu10 Cu 0.00195 0.71058 0.29461 1.00000
  Cu11 Cu 0.71058 0.29461 0.00195 1.00000
  Cu12 Cu 0.84482 0.34463 0.34463 1.00000
  Cu13 Cu 0.34463 0.34463 0.84482 1.00000
  Cu14 Cu 0.34463 0.84482 0.34463 1.00000
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