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ErTmGa6

Alexandria ALEX

Alex-ID: agm003772052 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
ErTmGa6
Alex-ID
agm003772052
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
152.55
ų
Cell a
4.5955
Å
Cell b
6.1891
Å
Cell c
6.1891
Å
α angle
119.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmGa6
Er
1.00 · 12.5%
Tm
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-31.1933
eV
Raw total energy
-31.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
3.6574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Er4TmGa15 ErTm4Ga15

Computed at

2022-04-20 01:59:55.505612

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: agm003772052).

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 agm003772052
data_agm003772052
_cell_length_a     4.59549
_cell_length_b     6.18912
_cell_length_c     6.18912
_cell_angle_alpha  119.93025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.55441
_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 0.41627 0.58373 1.00000
  Tm1 Tm 0.00000 0.08365 0.91635 1.00000
  Ga1 Ga 0.00000 0.04734 0.39843 1.00000
  Ga2 Ga 0.00000 0.60157 0.95266 1.00000
  Ga3 Ga 0.00000 0.60092 0.39908 1.00000
  Ga4 Ga 0.50000 0.45156 0.10114 1.00000
  Ga5 Ga 0.50000 0.89886 0.54844 1.00000
  Ga6 Ga 0.50000 0.89952 0.10048 1.00000
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