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Mg2PaGa6

Alexandria ALEX

Alex-ID: agm005613636 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Mg2PaGa6
Alex-ID
agm005613636
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
172.43
ų
Cell a
3.1494
Å
Cell b
7.9511
Å
Cell c
7.9511
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PaGa6
Mg
2.00 · 22.2%
Pa
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-32.6814
eV
Raw total energy
-32.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9889
Total magnetisation
0.2108
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Mg2Ga5 PaGa3 MgGa

Computed at

2023-07-08 14:51:50.675366

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: agm005613636).

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 agm005613636
data_agm005613636
_cell_length_a     3.14944
_cell_length_b     7.95112
_cell_length_c     7.95113
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00002
_cell_volume       172.43298
_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
  Mg1 Mg 0.00000 0.33333 0.66667 1.00000
  Mg2 Mg 1.00000 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 0.00000 1.00000 1.00000
  Ga1 Ga 0.50000 0.33839 0.33839 1.00000
  Ga2 Ga 0.50000 0.66161 0.66161 1.00000
  Ga3 Ga 0.50000 1.00000 0.66161 1.00000
  Ga4 Ga 0.50000 0.66161 1.00000 1.00000
  Ga5 Ga 0.50000 0.33839 1.00000 1.00000
  Ga6 Ga 0.50000 0.00000 0.33839 1.00000
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