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Er6InGa3OsPd4

Alexandria ALEX

Alex-ID: agm010585533 · Space group: P-6m2 (#187)

Basic Information

Formula
Er6InGa3OsPd4
Alex-ID
agm010585533
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
332.05
ų
Cell a
9.5471
Å
Cell b
9.5471
Å
Cell c
4.2066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6InGa3OsPd4
Er
6.00 · 40.0%
In
1.00 · 6.7%
Ga
3.00 · 20.0%
Os
1.00 · 6.7%
Pd
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.6390
eV/atom
Corrected total energy
-80.8211
eV
Raw total energy
-80.8211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
11.5373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

ErOs2 Er2InPd2 ErGa ErPd ErGaPd

Computed at

2024-06-24 11:58:30.546041

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: agm010585533).

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 agm010585533
data_agm010585533
_cell_length_a     9.54711
_cell_length_b     9.54711
_cell_length_c     4.20656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.04818
_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 0.69079 0.84539 0.00000 1.00000
  Er2 Er 0.15461 0.84539 0.00000 1.00000
  Er3 Er 0.15461 0.30921 0.00000 1.00000
  Er4 Er 0.42059 0.21030 0.50000 1.00000
  Er5 Er 0.78970 0.21030 0.50000 1.00000
  Er6 Er 0.78970 0.57941 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.13755 0.56877 0.50000 1.00000
  Ga2 Ga 0.43123 0.56877 0.50000 1.00000
  Ga3 Ga 0.43123 0.86245 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.97654 0.48827 0.00000 1.00000
  Pd3 Pd 0.51173 0.48827 0.00000 1.00000
  Pd4 Pd 0.51173 0.02346 0.00000 1.00000
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