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Zr5C

Alexandria ALEX

Alex-ID: agm005476686 · Space group: P-62m (#189)

Basic Information

Formula
Zr5C
Alex-ID
agm005476686
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
134.43
ų
Cell a
6.9115
Å
Cell b
6.9115
Å
Cell c
3.2494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5C
Zr
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7857
eV/atom
Formation energy
0.4754
eV/atom
Corrected total energy
-49.1125
eV
Raw total energy
-49.1125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_46_spg189

Decomposition

Zr2C Zr

Computed at

2023-03-19 08:01:12.313018

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: agm005476686).

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 agm005476686
data_agm005476686
_cell_length_a     6.91149
_cell_length_b     6.91149
_cell_length_c     3.24943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.42518
_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 0.75144 0.00000 0.00000 1.00000
  Zr2 Zr 0.24856 0.24856 0.00000 1.00000
  Zr3 Zr 0.00000 0.75144 0.00000 1.00000
  Zr4 Zr 0.66667 0.33333 0.50000 1.00000
  Zr5 Zr 0.33333 0.66667 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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