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ZrSc3C2

Alexandria ALEX

Alex-ID: agm005698280 · Space group: Pn-3m (#224)

Basic Information

Formula
ZrSc3C2
Alex-ID
agm005698280
Elements
3
Sites
12
Space group
Pn-3m (#224)
Crystal system
cubic
Volume
182.68
ų
Cell a
8.0291
Å
Cell b
8.0291
Å
Cell c
5.6742
Å
α angle
44.97
°
β angle
44.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3C2
Zr
2.00 · 16.7%
Sc
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-93.9772
eV
Raw total energy
-93.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.6257
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1026_spg224

Decomposition

Zr6C5 Sc2C Sc

Computed at

2023-08-07 08:24:07.846810

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: agm005698280).

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 agm005698280
data_agm005698280
_cell_length_a     8.02911
_cell_length_b     8.02911
_cell_length_c     5.67415
_cell_angle_alpha  44.96679
_cell_angle_beta   44.96678
_cell_angle_gamma  60.00000
_cell_volume       182.68459
_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
  Zr1 Zr 0.25035 0.25035 0.24895 1.00000
  Zr2 Zr 0.74965 0.74965 0.75105 1.00000
  Sc1 Sc 0.24996 0.75008 0.75001 1.00000
  Sc2 Sc 0.75008 0.24996 0.75001 1.00000
  Sc3 Sc 0.24996 0.24996 0.75001 1.00000
  Sc4 Sc 0.24992 0.75004 0.24999 1.00000
  Sc5 Sc 0.75004 0.24992 0.24999 1.00000
  Sc6 Sc 0.75004 0.75004 0.24999 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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