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Sc3ZnC

Alexandria ALEX

Alex-ID: agm003052004 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sc3ZnC
Alex-ID
agm003052004
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
194.76
ų
Cell a
7.2832
Å
Cell b
7.2832
Å
Cell c
7.2832
Å
α angle
47.89
°
β angle
47.89
°
γ angle
47.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3ZnC
Sc
6.00 · 60.0%
Zn
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-61.7076
eV
Raw total energy
-61.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Sc3ZnC

Computed at

2016-01-20 09:10:19

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: agm003052004).

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 agm003052004
data_agm003052004
_cell_length_a     7.28316
_cell_length_b     7.28316
_cell_length_c     7.28316
_cell_angle_alpha  47.89369
_cell_angle_beta   47.89369
_cell_angle_gamma  47.89369
_cell_volume       194.76309
_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 0.43757 0.06766 0.79438 1.00000
  Sc2 Sc 0.06766 0.79438 0.43757 1.00000
  Sc3 Sc 0.20562 0.56243 0.93234 1.00000
  Sc4 Sc 0.93234 0.20562 0.56243 1.00000
  Sc5 Sc 0.56243 0.93234 0.20562 1.00000
  Sc6 Sc 0.79438 0.43757 0.06766 1.00000
  Zn1 Zn 0.34450 0.34450 0.34450 1.00000
  Zn2 Zn 0.65550 0.65550 0.65550 1.00000
  C1 C 0.16311 0.16311 0.16311 1.00000
  C2 C 0.83689 0.83689 0.83689 1.00000
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