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ErPaGa6

Alexandria ALEX

Alex-ID: agm069932040 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErPaGa6
Alex-ID
agm069932040
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.30
ų
Cell a
6.0590
Å
Cell b
6.0590
Å
Cell c
4.2574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaGa6
Er
1.00 · 12.5%
Pa
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-35.7815
eV
Raw total energy
-35.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2961
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Er4PaGa15 PaGa3

Computed at

2025-01-02 10:15:56

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: agm069932040).

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 agm069932040
data_agm069932040
_cell_length_a     6.05904
_cell_length_b     6.05904
_cell_length_c     4.25741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.29792
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.74824 0.25176 0.00000 1.00000
  Ga2 Ga 0.25176 0.74824 0.00000 1.00000
  Ga3 Ga 0.74824 0.74824 0.00000 1.00000
  Ga4 Ga 0.25176 0.25176 0.00000 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Ga6 Ga 0.50000 0.00000 0.50000 1.00000
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