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Sm3ErGa3

Alexandria ALEX

Alex-ID: agm003545154 · Space group: P6_3/m (#176)

Basic Information

Formula
Sm3ErGa3
Alex-ID
agm003545154
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
360.04
ų
Cell a
4.8563
Å
Cell b
9.2524
Å
Cell c
9.2524
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErGa3
Sm
6.00 · 42.9%
Er
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.3778
eV/atom
Corrected total energy
-60.9325
eV
Raw total energy
-60.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_30_spg176

Decomposition

Sm2ErGa2 SmGa

Computed at

2022-03-24 16:45:21.902178

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: agm003545154).

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 agm003545154
data_agm003545154
_cell_length_a     4.85631
_cell_length_b     9.25241
_cell_length_c     9.25241
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.03680
_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
  Sm1 Sm 0.75000 0.75785 0.74306 1.00000
  Sm2 Sm 0.75000 0.25694 0.01479 1.00000
  Sm3 Sm 0.75000 0.98521 0.24215 1.00000
  Sm4 Sm 0.25000 0.24215 0.25694 1.00000
  Sm5 Sm 0.25000 0.74306 0.98521 1.00000
  Sm6 Sm 0.25000 0.01479 0.75785 1.00000
  Er1 Er 0.25000 0.66667 0.33333 1.00000
  Er2 Er 0.75000 0.33333 0.66667 1.00000
  Ga1 Ga 0.25000 0.54837 0.60672 1.00000
  Ga2 Ga 0.25000 0.39328 0.94165 1.00000
  Ga3 Ga 0.25000 0.05835 0.45163 1.00000
  Ga4 Ga 0.75000 0.45163 0.39328 1.00000
  Ga5 Ga 0.75000 0.60672 0.05835 1.00000
  Ga6 Ga 0.75000 0.94165 0.54837 1.00000
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