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PrMn2Al3

Alexandria ALEX

Alex-ID: agm034231593 · Space group: P6/mmm (#191)

Basic Information

Formula
PrMn2Al3
Alex-ID
agm034231593
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
109.57
ų
Cell a
5.4772
Å
Cell b
5.4772
Å
Cell c
4.2173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn2Al3
Pr
1.00 · 16.7%
Mn
2.00 · 33.3%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-36.0066
eV
Raw total energy
-36.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1769
Total magnetisation
6.1539
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PrAl2 Mn2Al

Computed at

2024-09-13 13:55:39.945197

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: agm034231593).

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 agm034231593
data_agm034231593
_cell_length_a     5.47724
_cell_length_b     5.47724
_cell_length_c     4.21730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.56928
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.00000 1.00000
  Mn2 Mn 0.33333 0.66667 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
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