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In2RePt

Alexandria ALEX

Alex-ID: agm004112901 · Space group: C2/m (#12)

Basic Information

Formula
In2RePt
Alex-ID
agm004112901
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.15
ų
Cell a
4.8543
Å
Cell b
4.8543
Å
Cell c
5.4499
Å
α angle
79.37
°
β angle
79.37
°
γ angle
34.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2RePt
In
2.00 · 50.0%
Pt
1.00 · 25.0%
Re
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6577
eV/atom
Formation energy
0.3255
eV/atom
Corrected total energy
-22.7736
eV
Raw total energy
-22.7736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

In2Pt Re

Computed at

2023-02-26 10:24:58.116969

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: agm004112901).

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 agm004112901
data_agm004112901
_cell_length_a     4.85432
_cell_length_b     4.85432
_cell_length_c     5.44992
_cell_angle_alpha  79.37183
_cell_angle_beta   79.37183
_cell_angle_gamma  34.93326
_cell_volume       72.15070
_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
  In1 In 0.00113 0.00113 0.00047 1.00000
  In2 In 0.49887 0.49887 0.49953 1.00000
  Pt1 Pt 0.75000 0.75000 0.75000 1.00000
  Re1 Re 0.25000 0.25000 0.25000 1.00000
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