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Gd2Ir2Pt

Alexandria ALEX

Alex-ID: agm002373232 · Space group: Immm (#71)

Basic Information

Formula
Gd2Ir2Pt
Alex-ID
agm002373232
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.47
ų
Cell a
4.5627
Å
Cell b
5.4661
Å
Cell c
5.4687
Å
α angle
60.04
°
β angle
65.33
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Ir2Pt
Gd
2.00 · 40.0%
Ir
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.8523
eV/atom
Corrected total energy
-56.2333
eV
Raw total energy
-56.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.8854
Total magnetisation
14.1007
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

GdIr2 GdPt

Computed at

2019-04-23 15:13:25

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: agm002373232).

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 agm002373232
data_agm002373232
_cell_length_a     4.56270
_cell_length_b     5.46608
_cell_length_c     5.46868
_cell_angle_alpha  60.04190
_cell_angle_beta   65.32525
_cell_angle_gamma  65.22652
_cell_volume       103.46521
_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
  Gd1 Gd 0.79687 0.70289 0.70307 1.00000
  Gd2 Gd 0.20313 0.29711 0.29693 1.00000
  Ir1 Ir 0.49955 0.26446 0.73576 1.00000
  Ir2 Ir 0.50045 0.73554 0.26424 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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