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Zr2C3

Alexandria ALEX

Alex-ID: agm005506780 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2C3
Alex-ID
agm005506780
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
119.18
ų
Cell a
7.2097
Å
Cell b
6.0696
Å
Cell c
5.1109
Å
α angle
79.81
°
β angle
55.95
°
γ angle
44.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2C3
Zr
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.9273
eV/atom
Formation energy
0.2817
eV/atom
Corrected total energy
-86.7190
eV
Raw total energy
-86.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.9986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_913_spg43

Decomposition

ZrC C

Computed at

2023-03-19 17:35:07.400281

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: agm005506780).

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 agm005506780
data_agm005506780
_cell_length_a     7.20968
_cell_length_b     6.06958
_cell_length_c     5.11086
_cell_angle_alpha  79.80501
_cell_angle_beta   55.95251
_cell_angle_gamma  44.24247
_cell_volume       119.18112
_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 0.25061 0.83256 0.40012 1.00000
  Zr2 Zr 0.51671 0.40012 0.83256 1.00000
  Zr3 Zr 0.41744 0.99939 0.73329 1.00000
  Zr4 Zr 0.84988 0.73329 0.99939 1.00000
  C1 C 0.93492 0.38819 0.36796 1.00000
  C2 C 0.30892 0.36796 0.38819 1.00000
  C3 C 0.86181 0.31508 0.94108 1.00000
  C4 C 0.88204 0.94108 0.31508 1.00000
  C5 C 0.98884 0.01116 0.01116 1.00000
  C6 C 0.23884 0.26116 0.26116 1.00000
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