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YInRe

Alexandria ALEX

Alex-ID: agm004074572 · Space group: Fmm2 (#42)

Basic Information

Formula
YInRe
Alex-ID
agm004074572
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
64.14
ų
Cell a
7.2857
Å
Cell b
7.1310
Å
Cell c
3.0987
Å
α angle
80.40
°
β angle
74.81
°
γ angle
24.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YInRe
In
1.00 · 33.3%
Re
1.00 · 33.3%
Y
1.00 · 33.3%

Energy & Stability

Energy above hull
0.7128
eV/atom
Formation energy
0.3744
eV/atom
Corrected total energy
-20.5577
eV
Raw total energy
-20.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_172_spg42

Decomposition

Y3In5 Re YRe2

Computed at

2023-02-26 01:38:41.219515

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: agm004074572).

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 agm004074572
data_agm004074572
_cell_length_a     7.28568
_cell_length_b     7.13104
_cell_length_c     3.09874
_cell_angle_alpha  80.39667
_cell_angle_beta   74.80923
_cell_angle_gamma  24.79410
_cell_volume       64.14283
_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 0.98499 0.98499 0.01501 1.00000
  Re1 Re 0.33524 0.33524 0.66476 1.00000
  Y1 Y 0.67977 0.67977 0.32023 1.00000
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