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Zr6AuC4

Alexandria ALEX

Alex-ID: agm006083554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr6AuC4
Alex-ID
agm006083554
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.15
ų
Cell a
3.3958
Å
Cell b
5.9001
Å
Cell c
17.8836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6AuC4
Zr
12.00 · 54.5%
Au
2.00 · 9.1%
C
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-199.4625
eV
Raw total energy
-199.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
8.6524
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Zr6C5 Zr2AuC Zr3AuC

Computed at

2023-10-03 11:13:32

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: agm006083554).

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 agm006083554
data_agm006083554
_cell_length_a     3.39576
_cell_length_b     5.90011
_cell_length_c     17.88363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.72456
_cell_volume       343.14824
_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 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.03779 0.07558 0.35191 1.00000
  Zr4 Zr 0.96221 0.92442 0.64809 1.00000
  Zr5 Zr 0.96221 0.92442 0.85191 1.00000
  Zr6 Zr 0.03779 0.07558 0.14809 1.00000
  Zr7 Zr 0.77502 0.55003 0.42291 1.00000
  Zr8 Zr 0.22498 0.44997 0.57709 1.00000
  Zr9 Zr 0.22498 0.44997 0.92291 1.00000
  Zr10 Zr 0.77502 0.55003 0.07709 1.00000
  Zr11 Zr 0.35350 0.70701 0.25000 1.00000
  Zr12 Zr 0.64650 0.29299 0.75000 1.00000
  Au1 Au 0.66178 0.32356 0.25000 1.00000
  Au2 Au 0.33822 0.67644 0.75000 1.00000
  C1 C 0.86082 0.72164 0.53932 1.00000
  C2 C 0.40986 0.81972 0.12179 1.00000
  C3 C 0.13918 0.27836 0.46068 1.00000
  C4 C 0.59014 0.18028 0.87821 1.00000
  C5 C 0.86082 0.72164 0.96068 1.00000
  C6 C 0.13918 0.27836 0.03932 1.00000
  C7 C 0.59014 0.18028 0.62179 1.00000
  C8 C 0.40986 0.81972 0.37821 1.00000
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