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Zr4AuC

Alexandria ALEX

Alex-ID: agm003736282 · Space group: C2/c (#15)

Basic Information

Formula
Zr4AuC
Alex-ID
agm003736282
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.26
ų
Cell a
5.6985
Å
Cell b
6.7739
Å
Cell c
7.5678
Å
α angle
110.03
°
β angle
104.57
°
γ angle
106.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4AuC
Zr
8.00 · 66.7%
Au
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-97.4669
eV
Raw total energy
-97.4669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.5290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

Zr2C Zr3Au Zr3AuC

Computed at

2022-04-18 08:08:34.542053

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: agm003736282).

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 agm003736282
data_agm003736282
_cell_length_a     5.69852
_cell_length_b     6.77395
_cell_length_c     7.56777
_cell_angle_alpha  110.02756
_cell_angle_beta   104.57151
_cell_angle_gamma  106.20638
_cell_volume       243.26057
_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 0.28658 0.93294 0.59168 1.00000
  Zr2 Zr 0.03747 0.83538 0.10247 1.00000
  Zr3 Zr 0.19490 0.34126 0.40832 1.00000
  Zr4 Zr 0.43499 0.73290 0.89753 1.00000
  Zr5 Zr 0.71342 0.06706 0.40832 1.00000
  Zr6 Zr 0.80510 0.65874 0.59168 1.00000
  Zr7 Zr 0.96253 0.16462 0.89753 1.00000
  Zr8 Zr 0.56501 0.26710 0.10247 1.00000
  Au1 Au 0.36336 0.61336 0.22673 1.00000
  Au2 Au 0.63664 0.38664 0.77327 1.00000
  C1 C 0.81297 0.06297 0.12594 1.00000
  C2 C 0.18703 0.93703 0.87406 1.00000
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