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Y2Ga2Re2C

Alexandria ALEX

Alex-ID: agm022816004 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Ga2Re2C
Alex-ID
agm022816004
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.75
ų
Cell a
5.7803
Å
Cell b
5.7803
Å
Cell c
7.2512
Å
α angle
58.43
°
β angle
58.43
°
γ angle
38.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga2Re2C
Y
2.00 · 28.6%
Ga
2.00 · 28.6%
Re
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4729
eV/atom
Corrected total energy
-56.4153
eV
Raw total energy
-56.4153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
2.7973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Y2Ga2Re2C

Computed at

2024-09-13 11:13:16.670803

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: agm022816004).

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 agm022816004
data_agm022816004
_cell_length_a     5.78027
_cell_length_b     5.78027
_cell_length_c     7.25115
_cell_angle_alpha  58.42845
_cell_angle_beta   58.42845
_cell_angle_gamma  38.59728
_cell_volume       125.75244
_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
  Y1 Y 0.56973 0.56973 0.71193 1.00000
  Y2 Y 0.43027 0.43027 0.28807 1.00000
  Ga1 Ga 0.13640 0.13640 0.34508 1.00000
  Ga2 Ga 0.86360 0.86360 0.65492 1.00000
  Re1 Re 0.20314 0.20314 0.93162 1.00000
  Re2 Re 0.79686 0.79686 0.06838 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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