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Pm3Pr7Er2

Alexandria ALEX

Alex-ID: agm101664458 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pm3Pr7Er2
Alex-ID
agm101664458
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
418.19
ų
晶胞参数 a
6.3737
Å
晶胞参数 b
6.3719
Å
晶胞参数 c
12.4456
Å
α 角
75.18
°
β 角
75.13
°
γ 角
60.01
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Pr7Er2
Pm
3.00 · 25.0%
Pr
7.00 · 58.3%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0215
eV/atom
形成能
0.0191
eV/atom
校正后总能量
-56.6360
eV
原始总能量
-56.6360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
15.4475
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_327_spg12

分解产物

Pm2PrEr6 Pm2Pr Pr

计算时间

2025-05-17 09:50:59

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: agm101664458).

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 agm101664458
data_agm101664458
_cell_length_a     6.37371
_cell_length_b     6.37192
_cell_length_c     12.44561
_cell_angle_alpha  75.17660
_cell_angle_beta   75.13200
_cell_angle_gamma  60.01245
_cell_volume       418.18714
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.83316 0.83334 0.50021 1.00000
  Pm3 Pm 0.16684 0.16666 0.49979 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.58228 0.25295 0.24708 1.00000
  Pr3 Pr 0.91869 0.58322 0.24700 1.00000
  Pr4 Pr 0.25186 0.91970 0.24712 1.00000
  Pr5 Pr 0.41772 0.74705 0.75292 1.00000
  Pr6 Pr 0.74814 0.08030 0.75288 1.00000
  Pr7 Pr 0.08131 0.41678 0.75300 1.00000
  Er1 Er 0.66649 0.66662 0.00023 1.00000
  Er2 Er 0.33351 0.33338 0.99977 1.00000
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