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PmPrAl4

Alexandria ALEX

Alex-ID: agm069968366 · Space group: I-4m2 (#119)

Basic Information

Formula
PmPrAl4
Alex-ID
agm069968366
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
145.20
ų
Cell a
4.3353
Å
Cell b
4.3353
Å
Cell c
8.3100
Å
α angle
74.91
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrAl4
Pm
1.00 · 16.7%
Pr
1.00 · 16.7%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.4389
eV/atom
Corrected total energy
-27.1500
eV
Raw total energy
-27.1500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1305_spg12

Decomposition

PmAl2 PrAl2

Computed at

2025-04-14 23:21:43

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: agm069968366).

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 agm069968366
data_agm069968366
_cell_length_a     4.33525
_cell_length_b     4.33525
_cell_length_c     8.31000
_cell_angle_alpha  74.90554
_cell_angle_beta   105.09446
_cell_angle_gamma  90.00109
_cell_volume       145.20491
_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 0.25039 0.25039 0.00000 1.00000
  Pr1 Pr 0.00006 0.00006 0.50000 1.00000
  Al1 Al 0.83230 0.66900 0.16424 1.00000
  Al2 Al 0.41719 0.58248 0.33416 1.00000
  Al3 Al 0.66900 0.83230 0.83576 1.00000
  Al4 Al 0.58248 0.41719 0.66584 1.00000
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