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Pa2GaC

Alexandria ALEX

Alex-ID: agm003633099 · Space group: Pnma (#62)

Basic Information

Formula
Pa2GaC
Alex-ID
agm003633099
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
334.15
ų
Cell a
3.4579
Å
Cell b
5.8699
Å
Cell c
16.4624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2GaC
Pa
8.00 · 50.0%
Ga
4.00 · 25.0%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3705
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-124.8546
eV
Raw total energy
-124.8546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.7684
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7725_spg62

Decomposition

Pa6C5 Pa7Ga PaGa3

Computed at

2022-04-14 06:55:18.570145

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: agm003633099).

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 agm003633099
data_agm003633099
_cell_length_a     3.45791
_cell_length_b     5.86986
_cell_length_c     16.46243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.14501
_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
  Pa1 Pa 0.75000 0.14851 0.58255 1.00000
  Pa2 Pa 0.25000 0.35149 0.08255 1.00000
  Pa3 Pa 0.25000 0.85149 0.41745 1.00000
  Pa4 Pa 0.75000 0.64851 0.91745 1.00000
  Pa5 Pa 0.75000 0.92166 0.12518 1.00000
  Pa6 Pa 0.25000 0.57834 0.62518 1.00000
  Pa7 Pa 0.25000 0.07834 0.87482 1.00000
  Pa8 Pa 0.75000 0.42166 0.37482 1.00000
  Ga1 Ga 0.75000 0.34664 0.75736 1.00000
  Ga2 Ga 0.25000 0.15336 0.25736 1.00000
  Ga3 Ga 0.25000 0.65336 0.24264 1.00000
  Ga4 Ga 0.75000 0.84664 0.74264 1.00000
  C1 C 0.75000 0.09336 0.44008 1.00000
  C2 C 0.25000 0.40664 0.94008 1.00000
  C3 C 0.25000 0.90664 0.55992 1.00000
  C4 C 0.75000 0.59336 0.05992 1.00000
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