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YSc3C2

Alexandria ALEX

Alex-ID: agm005697710 · Space group: Pn-3m (#224)

Basic Information

Formula
YSc3C2
Alex-ID
agm005697710
Elements
3
Sites
12
Space group
Pn-3m (#224)
Crystal system
cubic
Volume
194.34
ų
Cell a
8.1686
Å
Cell b
8.1686
Å
Cell c
5.7925
Å
α angle
45.16
°
β angle
45.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3C2
Y
2.00 · 16.7%
Sc
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3439
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-88.7044
eV
Raw total energy
-88.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1026_spg224

Decomposition

Sc2C Y2C

Computed at

2023-08-07 08:24:09.514570

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: agm005697710).

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 agm005697710
data_agm005697710
_cell_length_a     8.16864
_cell_length_b     8.16864
_cell_length_c     5.79248
_cell_angle_alpha  45.16174
_cell_angle_beta   45.16174
_cell_angle_gamma  59.99994
_cell_volume       194.34438
_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 0.24854 0.24854 0.25438 1.00000
  Y2 Y 0.75146 0.75146 0.74562 1.00000
  Sc1 Sc 0.25021 0.74904 0.75055 1.00000
  Sc2 Sc 0.74904 0.25021 0.75055 1.00000
  Sc3 Sc 0.25021 0.25021 0.75055 1.00000
  Sc4 Sc 0.25096 0.74979 0.24945 1.00000
  Sc5 Sc 0.74979 0.25096 0.24945 1.00000
  Sc6 Sc 0.74979 0.74979 0.24945 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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