Navigation

HEAS Data Platform · Materials Science Database

Y12Re5C6

Alexandria ALEX

Alex-ID: agm005265029 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y12Re5C6
Alex-ID
agm005265029
Elements
3
Sites
23
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
482.76
ų
Cell a
10.5300
Å
Cell b
10.5300
Å
Cell c
5.0274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Re5C6
Y
12.00 · 52.2%
Re
5.00 · 21.7%
C
6.00 · 26.1%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-197.8816
eV
Raw total energy
-197.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0621
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B6C12_8_spg189

Decomposition

YRe2 Y2ReC2 Y

Computed at

2023-05-09 08:20:49.133710

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: agm005265029).

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 agm005265029
data_agm005265029
_cell_length_a     10.53002
_cell_length_b     10.53002
_cell_length_c     5.02744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       482.76489
_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 0.75522 0.19865 0.00000 1.00000
  Y2 Y 0.80135 0.55657 0.00000 1.00000
  Y3 Y 0.44343 0.24478 0.00000 1.00000
  Y4 Y 0.19865 0.75522 0.00000 1.00000
  Y5 Y 0.55657 0.80135 0.00000 1.00000
  Y6 Y 0.24478 0.44343 0.00000 1.00000
  Y7 Y 0.56318 0.56318 0.50000 1.00000
  Y8 Y 0.43682 0.00000 0.50000 1.00000
  Y9 Y 0.00000 0.43682 0.50000 1.00000
  Y10 Y 0.19774 0.19774 0.50000 1.00000
  Y11 Y 0.80226 0.00000 0.50000 1.00000
  Y12 Y 0.00000 0.80226 0.50000 1.00000
  Re1 Re 0.86536 0.86536 0.00000 1.00000
  Re2 Re 0.13464 0.00000 0.00000 1.00000
  Re3 Re 0.00000 0.13464 0.00000 1.00000
  Re4 Re 0.66667 0.33333 0.50000 1.00000
  Re5 Re 0.33333 0.66667 0.50000 1.00000
  C1 C 0.72913 0.18887 0.50000 1.00000
  C2 C 0.81113 0.54026 0.50000 1.00000
  C3 C 0.45974 0.27087 0.50000 1.00000
  C4 C 0.18887 0.72913 0.50000 1.00000
  C5 C 0.54026 0.81113 0.50000 1.00000
  C6 C 0.27087 0.45974 0.50000 1.00000
Get direct link