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GdRe2SiC

Alexandria ALEX

Alex-ID: agm087450367 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
GdRe2SiC
Alex-ID
agm087450367
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.87
ų
Cell a
5.7987
Å
Cell b
5.7987
Å
Cell c
7.3525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdRe2SiC
Gd
2.00 · 20.0%
Re
4.00 · 40.0%
Si
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4548
eV/atom
Corrected total energy
-111.7962
eV
Raw total energy
-111.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.6543
Total magnetisation
13.9789
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

GdRe2SiC

Computed at

2025-03-14 11:23:43

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: agm087450367).

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 agm087450367
data_agm087450367
_cell_length_a     5.79872
_cell_length_b     5.79872
_cell_length_c     7.35251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.01386
_cell_volume       158.87012
_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 0.95788 0.04212 0.75000 1.00000
  Gd2 Gd 0.04212 0.95788 0.25000 1.00000
  Re1 Re 0.67462 0.32538 0.56065 1.00000
  Re2 Re 0.32538 0.67462 0.43935 1.00000
  Re3 Re 0.32538 0.67462 0.06065 1.00000
  Re4 Re 0.67462 0.32538 0.93935 1.00000
  Si1 Si 0.76486 0.23514 0.25000 1.00000
  Si2 Si 0.23514 0.76486 0.75000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
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