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Pm2Pr7Y3

Alexandria ALEX

Alex-ID: agm005602835 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Pr7Y3
Alex-ID
agm005602835
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
444.59
ų
Cell a
5.5741
Å
Cell b
6.2844
Å
Cell c
12.6922
Å
α angle
90.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7Y3
Pm
2.00 · 16.7%
Pr
7.00 · 58.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
0.2732
eV/atom
Corrected total energy
-59.0997
eV
Raw total energy
-59.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
18.6916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2023-06-13 18:19:47.450955

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602835).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005602835
data_agm005602835
_cell_length_a     5.57408
_cell_length_b     6.28438
_cell_length_c     12.69223
_cell_angle_alpha  90.44761
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.59043
_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 0.50000 0.60057 0.27924 1.00000
  Pm2 Pm 0.50000 0.39943 0.72076 1.00000
  Pr1 Pr 0.50000 0.24195 0.45471 1.00000
  Pr2 Pr 0.50000 0.75805 0.54529 1.00000
  Pr3 Pr 0.00000 0.44230 0.18160 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.00000 0.55770 0.81840 1.00000
  Pr6 Pr 0.50000 0.92247 0.82906 1.00000
  Pr7 Pr 0.50000 0.07753 0.17094 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.93095 0.34574 1.00000
  Y3 Y 0.00000 0.06905 0.65426 1.00000
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