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Er2Ga2Pt

Alexandria ALEX

Alex-ID: agm005943883 · Space group: C2/m (#12)

Basic Information

Formula
Er2Ga2Pt
Alex-ID
agm005943883
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.15
ų
Cell a
4.2846
Å
Cell b
5.6904
Å
Cell c
9.6093
Å
α angle
81.84
°
β angle
77.12
°
γ angle
67.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga2Pt
Er
4.00 · 40.0%
Ga
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.9009
eV/atom
Corrected total energy
-51.5539
eV
Raw total energy
-51.5539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0574
eV
DOS at Fermi level
6.4483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

ErGaPt ErGa

Computed at

2023-08-03 17:03:05.188444

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: agm005943883).

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 agm005943883
data_agm005943883
_cell_length_a     4.28456
_cell_length_b     5.69044
_cell_length_c     9.60933
_cell_angle_alpha  81.84261
_cell_angle_beta   77.11837
_cell_angle_gamma  67.88478
_cell_volume       211.14980
_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 0.31209 0.25728 0.11853 1.00000
  Er2 Er 0.50638 0.31472 0.67251 1.00000
  Er3 Er 0.68791 0.74272 0.88147 1.00000
  Er4 Er 0.49362 0.68528 0.32749 1.00000
  Ga1 Ga 0.97202 0.16605 0.88992 1.00000
  Ga2 Ga 0.14349 0.26402 0.44899 1.00000
  Ga3 Ga 0.02798 0.83395 0.11008 1.00000
  Ga4 Ga 0.85651 0.73598 0.55101 1.00000
  Pt1 Pt 0.77597 0.11379 0.33427 1.00000
  Pt2 Pt 0.22403 0.88621 0.66573 1.00000
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