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Sc2Cr2B2C

Alexandria ALEX

Alex-ID: agm017709629 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cr2B2C
Alex-ID
agm017709629
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.14
ų
Cell a
5.4045
Å
Cell b
5.4045
Å
Cell c
6.3144
Å
α angle
53.21
°
β angle
126.79
°
γ angle
145.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cr2B2C
Sc
2.00 · 28.6%
Cr
2.00 · 28.6%
B
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.4395
eV/atom
Corrected total energy
-57.5653
eV
Raw total energy
-57.5653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
3.9613
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Cr2B Sc2C ScB2 Sc2Cr2C3

Computed at

2025-06-08 20:21:08

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: agm017709629).

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 agm017709629
data_agm017709629
_cell_length_a     5.40450
_cell_length_b     5.40450
_cell_length_c     6.31442
_cell_angle_alpha  53.20739
_cell_angle_beta   126.79261
_cell_angle_gamma  145.09649
_cell_volume       82.14278
_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
  Sc1 Sc 0.57317 0.42683 0.33291 1.00000
  Sc2 Sc 0.42683 0.57317 0.66709 1.00000
  Cr1 Cr 0.21519 0.78481 0.84043 1.00000
  Cr2 Cr 0.78481 0.21519 0.15957 1.00000
  B1 B 0.10712 0.89288 0.06488 1.00000
  B2 B 0.89288 0.10712 0.93512 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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