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Y3ScC2

Alexandria ALEX

Alex-ID: agm005691817 · Space group: C2/m (#12)

Basic Information

Formula
Y3ScC2
Alex-ID
agm005691817
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.00
ų
Cell a
3.5533
Å
Cell b
8.0554
Å
Cell c
9.5862
Å
α angle
87.66
°
β angle
79.32
°
γ angle
77.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScC2
Y
6.00 · 50.0%
Sc
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.3156
eV/atom
Corrected total energy
-92.1241
eV
Raw total energy
-92.1241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.2522
Total magnetisation
1.5056
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Sc2C Y2C

Computed at

2023-08-29 12:04:30.297849

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: agm005691817).

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 agm005691817
data_agm005691817
_cell_length_a     3.55331
_cell_length_b     8.05540
_cell_length_c     9.58620
_cell_angle_alpha  87.66169
_cell_angle_beta   79.31936
_cell_angle_gamma  77.25839
_cell_volume       262.99531
_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 0.06245 0.07455 0.80055 1.00000
  Y2 Y 0.93755 0.92545 0.19945 1.00000
  Y3 Y 0.69107 0.67103 0.94683 1.00000
  Y4 Y 0.30893 0.32897 0.05317 1.00000
  Y5 Y 0.81631 0.81957 0.54781 1.00000
  Y6 Y 0.18369 0.18043 0.45219 1.00000
  Sc1 Sc 0.44195 0.40481 0.71129 1.00000
  Sc2 Sc 0.55805 0.59519 0.28871 1.00000
  C1 C 0.87816 0.37555 0.86813 1.00000
  C2 C 0.12184 0.62445 0.13187 1.00000
  C3 C 0.62224 0.12966 0.62586 1.00000
  C4 C 0.37776 0.87034 0.37414 1.00000
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