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HEAS Data Platform · Materials Science Database

Sc6AsC4

Alexandria ALEX

Alex-ID: agm006083604 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sc6AsC4
Alex-ID
agm006083604
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.04
ų
Cell a
3.3909
Å
Cell b
5.8935
Å
Cell c
17.3484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6AsC4
Sc
12.00 · 54.5%
As
2.00 · 9.1%
C
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.6018
eV/atom
Corrected total energy
-172.3077
eV
Raw total energy
-172.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Sc4AsC2 ScC

Computed at

2023-10-03 11:34:51

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: agm006083604).

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 agm006083604
data_agm006083604
_cell_length_a     3.39093
_cell_length_b     5.89345
_cell_length_c     17.34842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.71949
_cell_volume       332.03953
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.03342 0.06684 0.35109 1.00000
  Sc4 Sc 0.96658 0.93316 0.64891 1.00000
  Sc5 Sc 0.96658 0.93316 0.85109 1.00000
  Sc6 Sc 0.03342 0.06684 0.14891 1.00000
  Sc7 Sc 0.77364 0.54729 0.42149 1.00000
  Sc8 Sc 0.22636 0.45271 0.57851 1.00000
  Sc9 Sc 0.22636 0.45271 0.92149 1.00000
  Sc10 Sc 0.77364 0.54729 0.07851 1.00000
  Sc11 Sc 0.33324 0.66648 0.25000 1.00000
  Sc12 Sc 0.66676 0.33352 0.75000 1.00000
  As1 As 0.65311 0.30623 0.25000 1.00000
  As2 As 0.34689 0.69377 0.75000 1.00000
  C1 C 0.86432 0.72864 0.54156 1.00000
  C2 C 0.40369 0.80739 0.12952 1.00000
  C3 C 0.13568 0.27136 0.45844 1.00000
  C4 C 0.59631 0.19261 0.87048 1.00000
  C5 C 0.86432 0.72864 0.95844 1.00000
  C6 C 0.13568 0.27136 0.04156 1.00000
  C7 C 0.59631 0.19261 0.62952 1.00000
  C8 C 0.40369 0.80739 0.37048 1.00000
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