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Co3AuN

Alexandria ALEX

Alex-ID: agm003105877 · Space group: Cmmm (#65)

Basic Information

Formula
Co3AuN
Alex-ID
agm003105877
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.40
ų
Cell a
3.8127
Å
Cell b
6.1561
Å
Cell c
5.4311
Å
α angle
63.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3AuN
Au
2.00 · 20.0%
Co
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-64.8609
eV
Raw total energy
-64.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5943
Total magnetisation
8.0612
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

Co Au CoN

Computed at

2016-03-10 07:37:29

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: agm003105877).

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 agm003105877
data_agm003105877
_cell_length_a     3.81270
_cell_length_b     6.15614
_cell_length_c     5.43113
_cell_angle_alpha  63.82278
_cell_angle_beta   90.00056
_cell_angle_gamma  90.00045
_cell_volume       114.40203
_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
  Au1 Au 0.58179 0.45337 0.00292 1.00000
  Au2 Au 0.58179 0.96146 0.74895 1.00000
  Co1 Co 0.08180 0.70742 0.60990 1.00000
  Co2 Co 0.08180 0.20742 0.87593 1.00000
  Co3 Co 0.58179 0.94969 0.25485 1.00000
  Co4 Co 0.58179 0.46514 0.49702 1.00000
  Co5 Co 0.08180 0.20742 0.37594 1.00000
  Co6 Co 0.08180 0.70742 0.14197 1.00000
  N1 N 0.08176 0.44505 0.50716 1.00000
  N2 N 0.08176 0.96979 0.24470 1.00000
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