Navigation

HEAS Data Platform · Materials Science Database

Pm5(PrEr)2

Alexandria ALEX

Alex-ID: agm005563261 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(PrEr)2
Alex-ID
agm005563261
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.13
ų
Cell a
5.1371
Å
Cell b
9.6136
Å
Cell c
8.1178
Å
α angle
126.25
°
β angle
89.97
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(PrEr)2
Pm
5.00 · 55.6%
Pr
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-42.2758
eV
Raw total energy
-42.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Pm2Pr PmEr2

Computed at

2023-06-03 06:03:45.088700

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: agm005563261).

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 agm005563261
data_agm005563261
_cell_length_a     5.13712
_cell_length_b     9.61364
_cell_length_c     8.11784
_cell_angle_alpha  126.24878
_cell_angle_beta   89.97274
_cell_angle_gamma  105.48488
_cell_volume       305.12514
_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 0.44263 0.88476 0.21982 1.00000
  Pm2 Pm 0.55737 0.11524 0.78018 1.00000
  Pm3 Pm 0.11202 0.22390 0.56009 1.00000
  Pm4 Pm 0.88798 0.77610 0.43991 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33381 0.66776 0.66619 1.00000
  Pr2 Pr 0.66619 0.33224 0.33381 1.00000
  Er1 Er 0.22234 0.44459 0.10888 1.00000
  Er2 Er 0.77766 0.55541 0.89112 1.00000
Get direct link