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Zr3CO2

Alexandria ALEX

Alex-ID: agm005755301 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr3CO2
Alex-ID
agm005755301
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
303.90
ų
Cell a
4.6674
Å
Cell b
6.6421
Å
Cell c
9.8031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CO2
Zr
12.00 · 50.0%
C
4.00 · 16.7%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-2.1250
eV/atom
Corrected total energy
-230.1399
eV
Raw total energy
-224.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
7.1142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Zr6C3O2 Zr5O2 ZrO2

Computed at

2023-08-07 09:31:03.733407

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: agm005755301).

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 agm005755301
data_agm005755301
_cell_length_a     4.66742
_cell_length_b     6.64209
_cell_length_c     9.80315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.58931
_cell_volume       303.89538
_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 0.25271 0.61482 0.57977 1.00000
  Zr2 Zr 0.25271 0.11482 0.92023 1.00000
  Zr3 Zr 0.23372 0.64129 0.92181 1.00000
  Zr4 Zr 0.23372 0.14129 0.57819 1.00000
  Zr5 Zr 0.24081 0.62870 0.25511 1.00000
  Zr6 Zr 0.24081 0.12870 0.24489 1.00000
  Zr7 Zr 0.75919 0.87130 0.75511 1.00000
  Zr8 Zr 0.75919 0.37130 0.74489 1.00000
  Zr9 Zr 0.76628 0.85871 0.42181 1.00000
  Zr10 Zr 0.76628 0.35871 0.07819 1.00000
  Zr11 Zr 0.74729 0.88518 0.07977 1.00000
  Zr12 Zr 0.74729 0.38518 0.42023 1.00000
  C1 C 0.24910 0.87143 0.08684 1.00000
  C2 C 0.24910 0.37143 0.41316 1.00000
  C3 C 0.75090 0.62857 0.58684 1.00000
  C4 C 0.75090 0.12857 0.91316 1.00000
  O1 O 0.26263 0.87775 0.74830 1.00000
  O2 O 0.26263 0.37775 0.75170 1.00000
  O3 O 0.26978 0.88151 0.42054 1.00000
  O4 O 0.26978 0.38151 0.07946 1.00000
  O5 O 0.73022 0.61849 0.92054 1.00000
  O6 O 0.73022 0.11849 0.57946 1.00000
  O7 O 0.73737 0.62225 0.24830 1.00000
  O8 O 0.73737 0.12225 0.25170 1.00000
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