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Zr8C4O3

Alexandria ALEX

Alex-ID: agm005698552 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr8C4O3
Alex-ID
agm005698552
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.00
ų
Cell a
6.6261
Å
Cell b
6.6184
Å
Cell c
6.6184
Å
α angle
90.24
°
β angle
119.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8C4O3
Zr
8.00 · 53.3%
C
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-1.6546
eV/atom
Corrected total energy
-144.9740
eV
Raw total energy
-142.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
4.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Zr6C3O2 Zr6C5O ZrO2

Computed at

2023-06-29 17:58:51.122614

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: agm005698552).

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 agm005698552
data_agm005698552
_cell_length_a     6.62614
_cell_length_b     6.61845
_cell_length_c     6.61845
_cell_angle_alpha  90.23894
_cell_angle_beta   119.96933
_cell_angle_gamma  119.96932
_cell_volume       204.99757
_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 0.48418 0.23605 0.23605 1.00000
  Zr2 Zr 1.00000 0.75700 0.24300 1.00000
  Zr3 Zr 0.99875 0.24546 0.24546 1.00000
  Zr4 Zr 0.50000 0.75949 0.24051 1.00000
  Zr5 Zr 0.50000 0.24051 0.75949 1.00000
  Zr6 Zr 0.00125 0.75454 0.75454 1.00000
  Zr7 Zr 0.00000 0.24300 0.75700 1.00000
  Zr8 Zr 0.51582 0.76395 0.76395 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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