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Pm2PrYMg

Alexandria ALEX

Alex-ID: agm005014499 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Pm2PrYMg
Alex-ID
agm005014499
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
322.52
ų
晶胞参数 a
5.7090
Å
晶胞参数 b
6.2265
Å
晶胞参数 c
9.6015
Å
α 角
70.90
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2PrYMg
Pm
4.00 · 40.0%
Pr
2.00 · 20.0%
Y
2.00 · 20.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
0.0141
eV/atom
校正后总能量
-44.5449
eV
原始总能量
-44.5449
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
14.0096
总磁矩
0.0013
μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

Pm3PrY4 Pm5Y Pm2Pr PmPrMg2

计算时间

2022-07-04 14:43:33.591066

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: agm005014499).

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 agm005014499
data_agm005014499
_cell_length_a     5.70900
_cell_length_b     6.22653
_cell_length_c     9.60153
_cell_angle_alpha  70.90065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.51969
_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 0.75000 0.75195 0.79450 1.00000
  Pm2 Pm 0.25000 0.24805 0.20550 1.00000
  Pm3 Pm 0.25000 0.01382 0.60861 1.00000
  Pm4 Pm 0.75000 0.98618 0.39139 1.00000
  Pr1 Pr 0.75000 0.35447 0.61125 1.00000
  Pr2 Pr 0.25000 0.64553 0.38875 1.00000
  Y1 Y 0.25000 0.83006 0.00130 1.00000
  Y2 Y 0.75000 0.16994 0.99870 1.00000
  Mg1 Mg 0.75000 0.58347 0.18901 1.00000
  Mg2 Mg 0.25000 0.41653 0.81099 1.00000
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