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Zr6Cu3C

Alexandria ALEX

Alex-ID: agm003580038 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr6Cu3C
Alex-ID
agm003580038
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
373.41
ų
Cell a
5.8087
Å
Cell b
7.1019
Å
Cell c
9.0847
Å
α angle
90.00
°
β angle
85.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Cu3C
Zr
12.00 · 60.0%
Cu
6.00 · 30.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.1331
eV/atom
Corrected total energy
-148.6471
eV
Raw total energy
-148.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Zr3CuC Zr2Cu Zr7Cu10

Computed at

2022-03-28 06:00:55.434564

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: agm003580038).

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 agm003580038
data_agm003580038
_cell_length_a     5.80874
_cell_length_b     7.10194
_cell_length_c     9.08468
_cell_angle_alpha  90.00000
_cell_angle_beta   85.11320
_cell_angle_gamma  90.00000
_cell_volume       373.41130
_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 0.66809 0.15038 0.94279 1.00000
  Zr2 Zr 0.62142 0.20792 0.56606 1.00000
  Zr3 Zr 0.65947 0.45548 0.26517 1.00000
  Zr4 Zr 0.34053 0.54452 0.73483 1.00000
  Zr5 Zr 0.37858 0.79208 0.43394 1.00000
  Zr6 Zr 0.33191 0.84962 0.05721 1.00000
  Zr7 Zr 0.16809 0.34962 0.44279 1.00000
  Zr8 Zr 0.12142 0.29208 0.06606 1.00000
  Zr9 Zr 0.15947 0.04452 0.76517 1.00000
  Zr10 Zr 0.84053 0.95548 0.23483 1.00000
  Zr11 Zr 0.87858 0.70792 0.93394 1.00000
  Zr12 Zr 0.83191 0.65038 0.55721 1.00000
  Cu1 Cu 0.58869 0.88215 0.74020 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.41131 0.11785 0.25980 1.00000
  Cu4 Cu 0.08869 0.61785 0.24020 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.91131 0.38215 0.75980 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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