Navigation

HEAS Data Platform · Materials Science Database

Pm3Pr3Al2

Alexandria ALEX

Alex-ID: agm009156751 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pm3Pr3Al2
Alex-ID
agm009156751
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
235.27
ų
Cell a
4.8930
Å
Cell b
4.9006
Å
Cell c
9.8116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr3Al2
Pm
3.00 · 37.5%
Pr
3.00 · 37.5%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-37.3984
eV
Raw total energy
-37.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.7074
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Pm2Pr Pr PmAl

Computed at

2024-05-10 22:24:12.404241

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: agm009156751).

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 agm009156751
data_agm009156751
_cell_length_a     4.89297
_cell_length_b     4.90061
_cell_length_c     9.81164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.26887
_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 0.50000 0.75098 1.00000
  Pm2 Pm 0.50000 0.50000 0.24902 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.75216 1.00000
  Al2 Al 0.00000 0.00000 0.24784 1.00000
Get direct link