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ErGa3Pt2

Alexandria ALEX

Alex-ID: agm018977679 · Space group: Immm (#71)

Basic Information

Formula
ErGa3Pt2
Alex-ID
agm018977679
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.39
ų
Cell a
8.0887
Å
Cell b
8.0887
Å
Cell c
7.9900
Å
α angle
60.40
°
β angle
119.60
°
γ angle
150.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa3Pt2
Er
2.00 · 16.7%
Ga
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.7912
eV/atom
Corrected total energy
-61.1487
eV
Raw total energy
-61.1487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.3064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1795_spg2

Decomposition

Er4Ga20Pt11 Er(Ga2Pt)2 Er4Ga6Pt7

Computed at

2025-04-14 01:51:49

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: agm018977679).

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 agm018977679
data_agm018977679
_cell_length_a     8.08870
_cell_length_b     8.08870
_cell_length_c     7.99000
_cell_angle_alpha  60.39784
_cell_angle_beta   119.60216
_cell_angle_gamma  150.63694
_cell_volume       220.39193
_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 0.12984 0.87016 0.13144 1.00000
  Er2 Er 0.87016 0.12984 0.86856 1.00000
  Ga1 Ga 0.67547 0.32453 0.88237 1.00000
  Ga2 Ga 0.00280 0.99720 0.65594 1.00000
  Ga3 Ga 0.32557 0.67443 0.53095 1.00000
  Ga4 Ga 0.67443 0.32557 0.46905 1.00000
  Ga5 Ga 0.99720 0.00280 0.34406 1.00000
  Ga6 Ga 0.32453 0.67547 0.11763 1.00000
  Pt1 Pt 0.50030 0.49970 0.82870 1.00000
  Pt2 Pt 0.49970 0.50030 0.17130 1.00000
  Pt3 Pt 0.20032 0.79968 0.70026 1.00000
  Pt4 Pt 0.79968 0.20032 0.29974 1.00000
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