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Pm2PrEr3

Alexandria ALEX

Alex-ID: agm033679099 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm2PrEr3
Alex-ID
agm033679099
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
196.90
ų
Cell a
6.2449
Å
Cell b
3.6324
Å
Cell c
9.6189
Å
α angle
90.00
°
β angle
115.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrEr3
Pm
2.00 · 33.3%
Pr
1.00 · 16.7%
Er
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-27.9262
eV
Raw total energy
-27.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.0744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Pm2PrEr6 Pm2Pr

Computed at

2025-04-13 17:17:11

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: agm033679099).

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 agm033679099
data_agm033679099
_cell_length_a     6.24488
_cell_length_b     3.63236
_cell_length_c     9.61890
_cell_angle_alpha  90.00000
_cell_angle_beta   115.52416
_cell_angle_gamma  90.00000
_cell_volume       196.89690
_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 0.44125 0.00000 0.16545 1.00000
  Pm2 Pm 0.55875 0.00000 0.83455 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.94397 0.50000 0.16605 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.05603 0.50000 0.83395 1.00000
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