Navigation

HEAS Data Platform · Materials Science Database

ZrC3

Alexandria ALEX

Alex-ID: agm005523219 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrC3
Alex-ID
agm005523219
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
175.24
ų
Cell a
4.5217
Å
Cell b
4.5217
Å
Cell c
9.8967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrC3
C
12.00 · 75.0%
Zr
4.00 · 25.0%

Energy & Stability

Energy above hull
1.7267
eV/atom
Formation energy
1.3232
eV/atom
Corrected total energy
-123.7086
eV
Raw total energy
-123.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1273
eV
DOS at Fermi level
4.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1085_spg194

Decomposition

ZrC C

Computed at

2023-07-14 13:53:30

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: agm005523219).

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 agm005523219
data_agm005523219
_cell_length_a     4.52169
_cell_length_b     4.52169
_cell_length_c     9.89669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.23559
_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
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.00000 1.00000
  C4 C 0.50000 0.50000 0.00000 1.00000
  C5 C 0.50000 0.50000 0.50000 1.00000
  C6 C 0.00000 0.50000 0.50000 1.00000
  C7 C 0.77183 0.54366 0.25000 1.00000
  C8 C 0.22817 0.45634 0.75000 1.00000
  C9 C 0.45634 0.22817 0.25000 1.00000
  C10 C 0.77183 0.22817 0.25000 1.00000
  C11 C 0.22817 0.77183 0.75000 1.00000
  C12 C 0.54366 0.77183 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.33333 0.66667 0.25000 1.00000
  Zr4 Zr 0.66667 0.33333 0.75000 1.00000
Get direct link