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Pr3ErGa3

Alexandria ALEX

Alex-ID: agm003545162 · Space group: C2/m (#12)

Basic Information

Formula
Pr3ErGa3
Alex-ID
agm003545162
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.49
ų
Cell a
7.3125
Å
Cell b
7.3125
Å
Cell c
7.6042
Å
α angle
90.64
°
β angle
90.64
°
γ angle
99.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErGa3
Pr
6.00 · 42.9%
Er
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-60.7110
eV
Raw total energy
-60.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
14.4297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr2Er3Ga4 Pr5Ga3 PrGa

Computed at

2022-03-24 17:26:31.017693

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: agm003545162).

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 agm003545162
data_agm003545162
_cell_length_a     7.31246
_cell_length_b     7.31246
_cell_length_c     7.60418
_cell_angle_alpha  90.63772
_cell_angle_beta   90.63772
_cell_angle_gamma  99.04658
_cell_volume       401.49428
_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 0.65683 0.65683 0.35267 1.00000
  Pr2 Pr 0.18441 0.81559 0.50000 1.00000
  Pr3 Pr 0.81559 0.18441 0.50000 1.00000
  Pr4 Pr 0.25121 0.74879 0.00000 1.00000
  Pr5 Pr 0.74879 0.25121 0.00000 1.00000
  Pr6 Pr 0.34317 0.34317 0.64733 1.00000
  Er1 Er 0.72779 0.72779 0.87673 1.00000
  Er2 Er 0.27221 0.27221 0.12327 1.00000
  Ga1 Ga 0.95820 0.95820 0.19312 1.00000
  Ga2 Ga 0.98897 0.50355 0.73825 1.00000
  Ga3 Ga 0.50355 0.98897 0.73825 1.00000
  Ga4 Ga 0.01103 0.49645 0.26175 1.00000
  Ga5 Ga 0.49645 0.01103 0.26175 1.00000
  Ga6 Ga 0.04180 0.04180 0.80688 1.00000
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