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Zr2CuC

Alexandria ALEX

Alex-ID: agm005756506 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr2CuC
Alex-ID
agm005756506
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.86
ų
Cell a
3.4913
Å
Cell b
3.4306
Å
Cell c
10.6470
Å
α angle
99.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CuC
Zr
4.00 · 50.0%
Cu
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.4123
eV/atom
Corrected total energy
-64.2584
eV
Raw total energy
-64.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0867
eV
DOS at Fermi level
5.9954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Zr3CuC Zr3Cu8 Zr6C5

Computed at

2023-07-11 20:45:41.578256

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: agm005756506).

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 agm005756506
data_agm005756506
_cell_length_a     3.49133
_cell_length_b     3.43062
_cell_length_c     10.64700
_cell_angle_alpha  99.27118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.85797
_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 0.75000 0.69745 0.39490 1.00000
  Zr2 Zr 0.25000 0.30255 0.60510 1.00000
  Zr3 Zr 0.75000 0.91072 0.82145 1.00000
  Zr4 Zr 0.25000 0.08928 0.17855 1.00000
  Cu1 Cu 0.25000 0.46142 0.92284 1.00000
  Cu2 Cu 0.75000 0.53858 0.07716 1.00000
  C1 C 0.25000 0.19473 0.38946 1.00000
  C2 C 0.75000 0.80527 0.61054 1.00000
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