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Pr3Mn2Ga3

Alexandria ALEX

Alex-ID: agm002289461 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Mn2Ga3
Alex-ID
agm002289461
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.01
ų
Cell a
4.0973
Å
Cell b
5.2517
Å
Cell c
8.7380
Å
α angle
95.10
°
β angle
103.56
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mn2Ga3
Pr
3.00 · 37.5%
Mn
2.00 · 25.0%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-43.9735
eV
Raw total energy
-43.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0789
eV
DOS at Fermi level
6.0413
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

Mn PrGa

Computed at

2023-03-26 07:09:51.814557

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: agm002289461).

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 agm002289461
data_agm002289461
_cell_length_a     4.09727
_cell_length_b     5.25166
_cell_length_c     8.73803
_cell_angle_alpha  95.10035
_cell_angle_beta   103.56087
_cell_angle_gamma  90.01862
_cell_volume       182.01114
_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 0.84479 0.44155 0.68959 1.00000
  Pr2 Pr 0.15518 0.55833 0.31035 1.00000
  Pr3 Pr 0.00001 0.00027 0.00002 1.00000
  Mn1 Mn 0.77458 0.93168 0.54858 1.00000
  Mn2 Mn 0.22545 0.06809 0.45149 1.00000
  Ga1 Ga 0.36452 0.93356 0.72826 1.00000
  Ga2 Ga 0.49996 0.50037 0.99992 1.00000
  Ga3 Ga 0.63551 0.06616 0.27180 1.00000
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