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PmScGa

Alexandria ALEX

Alex-ID: agm070461517 · Space group: I4/mmm (#139)

Basic Information

Formula
PmScGa
Alex-ID
agm070461517
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.63
ų
Cell a
8.4506
Å
Cell b
8.4506
Å
Cell c
8.4506
Å
α angle
149.87
°
β angle
149.87
°
γ angle
43.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScGa
Pm
2.00 · 33.3%
Sc
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.4527
eV/atom
Corrected total energy
-30.9391
eV
Raw total energy
-30.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
5.9756
Total magnetisation
0.1020
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

PmScGa

Computed at

2024-08-04 20:06:18.592437

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: agm070461517).

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 agm070461517
data_agm070461517
_cell_length_a     8.45055
_cell_length_b     8.45055
_cell_length_c     8.45055
_cell_angle_alpha  149.87245
_cell_angle_beta   149.87245
_cell_angle_gamma  43.12867
_cell_volume       151.63299
_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 0.67451 0.67451 0.00000 1.00000
  Pm2 Pm 0.32549 0.32549 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.12508 0.12508 0.00000 1.00000
  Ga2 Ga 0.87492 0.87492 0.00000 1.00000
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