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Pr3GaI3

Alexandria ALEX

Alex-ID: agm077900407 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3GaI3
Alex-ID
agm077900407
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
509.32
ų
Cell a
9.2717
Å
Cell b
4.3372
Å
Cell c
12.6785
Å
α angle
90.00
°
β angle
92.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3GaI3
Pr
6.00 · 42.9%
Ga
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.0617
eV/atom
Corrected total energy
-58.9275
eV
Raw total energy
-58.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Pr3GaI3

Computed at

2025-01-09 13:38:12

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: agm077900407).

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 agm077900407
data_agm077900407
_cell_length_a     9.27172
_cell_length_b     4.33721
_cell_length_c     12.67852
_cell_angle_alpha  90.00000
_cell_angle_beta   92.61016
_cell_angle_gamma  90.00000
_cell_volume       509.31725
_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 0.41244 0.25000 0.18175 1.00000
  Pr2 Pr 0.58756 0.75000 0.81825 1.00000
  Pr3 Pr 0.32712 0.25000 0.64723 1.00000
  Pr4 Pr 0.67288 0.75000 0.35277 1.00000
  Pr5 Pr 0.22917 0.75000 0.39977 1.00000
  Pr6 Pr 0.77083 0.25000 0.60023 1.00000
  Ga1 Ga 0.46666 0.25000 0.42684 1.00000
  Ga2 Ga 0.53334 0.75000 0.57316 1.00000
  I1 I 0.35311 0.25000 0.90309 1.00000
  I2 I 0.64689 0.75000 0.09691 1.00000
  I3 I 0.16103 0.75000 0.14796 1.00000
  I4 I 0.83897 0.25000 0.85205 1.00000
  I5 I 0.06100 0.75000 0.63133 1.00000
  I6 I 0.93900 0.25000 0.36867 1.00000
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