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HEAS Data Platform · Materials Science Database

YAlCO

Alexandria ALEX

Alex-ID: agm002140409 · Space group: R-3m (#166)

Basic Information

Formula
YAlCO
Alex-ID
agm002140409
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.84
ų
Cell a
3.4769
Å
Cell b
3.4769
Å
Cell c
10.5881
Å
α angle
80.55
°
β angle
80.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlCO
Y
2.00 · 25.0%
C
2.00 · 25.0%
Al
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.7968
eV/atom
Corrected total energy
-63.1560
eV
Raw total energy
-61.7514
eV

Electronic Structure

Indirect band gap
0.5522
eV
Direct band gap
1.1088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_20_spg166

Decomposition

Y(AlC)3 Y2O3

Computed at

2018-05-27 22:13:43

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: agm002140409).

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 agm002140409
data_agm002140409
_cell_length_a     3.47686
_cell_length_b     3.47686
_cell_length_c     10.58812
_cell_angle_alpha  80.54920
_cell_angle_beta   80.54920
_cell_angle_gamma  59.99960
_cell_volume       108.83616
_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 1.00000 1.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  C1 C 0.61502 0.61502 0.15493 1.00000
  C2 C 0.38498 0.38498 0.84507 1.00000
  Al1 Al 0.74007 0.74007 0.77980 1.00000
  Al2 Al 0.25993 0.25993 0.22020 1.00000
  O1 O 0.20109 0.20109 0.39676 1.00000
  O2 O 0.79891 0.79891 0.60324 1.00000
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