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Y12ScC7

Alexandria ALEX

Alex-ID: agm005805293 · Space group: R-3 (#148)

Basic Information

Formula
Y12ScC7
Alex-ID
agm005805293
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
432.89
ų
Cell a
8.0925
Å
Cell b
8.0925
Å
Cell c
8.0925
Å
α angle
107.68
°
β angle
107.68
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12ScC7
Y
12.00 · 60.0%
Sc
1.00 · 5.0%
C
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.2534
eV/atom
Corrected total energy
-153.5226
eV
Raw total energy
-153.5226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4242
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Y4C5 Sc4C3 Y2C

Computed at

2023-07-15 14:24:57.471535

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: agm005805293).

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 agm005805293
data_agm005805293
_cell_length_a     8.09245
_cell_length_b     8.09245
_cell_length_c     8.09245
_cell_angle_alpha  107.68142
_cell_angle_beta   107.68142
_cell_angle_gamma  107.68143
_cell_volume       432.88711
_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 0.92911 0.30762 0.78642 1.00000
  Y2 Y 0.69238 0.21358 0.07089 1.00000
  Y3 Y 0.43997 0.15696 0.37141 1.00000
  Y4 Y 0.84304 0.62859 0.56003 1.00000
  Y5 Y 0.21358 0.07089 0.69238 1.00000
  Y6 Y 0.62859 0.56003 0.84304 1.00000
  Y7 Y 0.37141 0.43997 0.15696 1.00000
  Y8 Y 0.78642 0.92911 0.30762 1.00000
  Y9 Y 0.15696 0.37141 0.43997 1.00000
  Y10 Y 0.56003 0.84304 0.62859 1.00000
  Y11 Y 0.30762 0.78642 0.92911 1.00000
  Y12 Y 0.07089 0.69238 0.21358 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  C1 C 0.96217 0.65284 0.88692 1.00000
  C2 C 0.34716 0.11308 0.03783 1.00000
  C3 C 0.11308 0.03783 0.34716 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  C5 C 0.88692 0.96217 0.65284 1.00000
  C6 C 0.65284 0.88692 0.96217 1.00000
  C7 C 0.03783 0.34716 0.11308 1.00000
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