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ZrC

Alexandria ALEX

Alex-ID: agm005476690 · Space group: Imm2 (#44)

Basic Information

Formula
ZrC
Alex-ID
agm005476690
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
88.23
ų
Cell a
5.7651
Å
Cell b
5.7651
Å
Cell c
5.5740
Å
α angle
61.08
°
β angle
61.08
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrC
Zr
3.00 · 50.0%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5696
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-54.7409
eV
Raw total energy
-54.7409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1131
eV
DOS at Fermi level
3.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1744_spg8

Decomposition

ZrC

Computed at

2023-03-19 08:23:41.303426

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: agm005476690).

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 agm005476690
data_agm005476690
_cell_length_a     5.76507
_cell_length_b     5.76507
_cell_length_c     5.57404
_cell_angle_alpha  61.08070
_cell_angle_beta   61.08070
_cell_angle_gamma  33.48872
_cell_volume       88.22951
_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 0.94453 0.94453 0.96849 1.00000
  Zr2 Zr 0.12262 0.12262 0.26915 1.00000
  Zr3 Zr 0.76628 0.76628 0.62561 1.00000
  C1 C 0.57686 0.57686 0.03545 1.00000
  C2 C 0.31198 0.31198 0.30006 1.00000
  C3 C 0.44439 0.44439 0.30124 1.00000
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