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Pm2Pr7Y

Alexandria ALEX

Alex-ID: agm044646820 · 空间群: P-1 (#2)

基础信息

化学式
Pm2Pr7Y
Alex-ID
agm044646820
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
355.23
ų
晶胞参数 a
6.3960
Å
晶胞参数 b
7.3723
Å
晶胞参数 c
8.2508
Å
α 角
102.86
°
β 角
97.46
°
γ 角
106.77
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Pr7Y
Pm
2.00 · 20.0%
Pr
7.00 · 70.0%
Y
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0175
eV/atom
形成能
0.0150
eV/atom
校正后总能量
-49.3019
eV
原始总能量
-49.3019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
16.0956
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_288_spg71

分解产物

PmPr3Y4 Pm2Pr Pr

计算时间

2025-03-13 03:29:54

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: agm044646820).

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 agm044646820
data_agm044646820
_cell_length_a     6.39600
_cell_length_b     7.37233
_cell_length_c     8.25083
_cell_angle_alpha  102.85518
_cell_angle_beta   97.46244
_cell_angle_gamma  106.77200
_cell_volume       355.23198
_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
  Pm1 Pm 0.59933 0.19879 0.19816 1.00000
  Pm2 Pm 0.40067 0.80121 0.80184 1.00000
  Pr1 Pr 0.39780 0.29898 0.80125 1.00000
  Pr2 Pr 0.60220 0.70102 0.19875 1.00000
  Pr3 Pr 0.19978 0.39962 0.39945 1.00000
  Pr4 Pr 0.80022 0.60038 0.60055 1.00000
  Pr5 Pr 0.79839 0.09918 0.60037 1.00000
  Pr6 Pr 0.20161 0.90082 0.39963 1.00000
  Pr7 Pr 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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