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ZrC2

Alexandria ALEX

Alex-ID: agm005508935 · Space group: I4_1/amd (#141)

Basic Information

Formula
ZrC2
Alex-ID
agm005508935
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
123.98
ų
Cell a
13.4280
Å
Cell b
13.4280
Å
Cell c
13.4280
Å
α angle
166.92
°
β angle
166.92
°
γ angle
18.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrC2
C
8.00 · 66.7%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
1.0162
eV/atom
Formation energy
0.4782
eV/atom
Corrected total energy
-102.2455
eV
Raw total energy
-102.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
2.6836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_405_spg141

Decomposition

ZrC C

Computed at

2023-03-28 07:10:19

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: agm005508935).

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 agm005508935
data_agm005508935
_cell_length_a     13.42795
_cell_length_b     13.42795
_cell_length_c     13.42795
_cell_angle_alpha  166.92062
_cell_angle_beta   166.92062
_cell_angle_gamma  18.53767
_cell_volume       123.98364
_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 0.75011 0.75011 1.00000 1.00000
  C2 C 0.24989 0.24989 0.00000 1.00000
  C3 C 0.00011 0.50011 0.50000 1.00000
  C4 C 0.49989 0.99989 0.50000 1.00000
  C5 C 0.61039 0.61039 0.00000 1.00000
  C6 C 0.38961 0.38961 1.00000 1.00000
  C7 C 0.86039 0.36039 0.50000 1.00000
  C8 C 0.63961 0.13961 0.50000 1.00000
  Zr1 Zr 0.93418 0.93418 0.00000 1.00000
  Zr2 Zr 0.06582 0.06582 1.00000 1.00000
  Zr3 Zr 0.18418 0.68418 0.50000 1.00000
  Zr4 Zr 0.31582 0.81582 0.50000 1.00000
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