Navigation

HEAS Data Platform · Materials Science Database

CaAuN

Alexandria ALEX

Alex-ID: agm003105695 · Space group: Cmcm (#63)

Basic Information

Formula
CaAuN
Alex-ID
agm003105695
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.18
ų
Cell a
7.3105
Å
Cell b
7.6584
Å
Cell c
4.0042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAuN
Ca
4.00 · 33.3%
Au
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5258
eV/atom
Formation energy
-0.2120
eV/atom
Corrected total energy
-55.4716
eV
Raw total energy
-55.4716
eV

Electronic Structure

Indirect band gap
0.4894
eV
Direct band gap
1.5648
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_298_spg194

Decomposition

CaAu2 CaN2

Computed at

2016-01-29 10:30:15

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: agm003105695).

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 agm003105695
data_agm003105695
_cell_length_a     7.31050
_cell_length_b     7.65845
_cell_length_c     4.00416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.18137
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.67413 0.25000 0.99992 1.00000
  Au2 Au 0.82587 0.75000 0.49992 1.00000
  Au3 Au 0.32587 0.75000 0.00008 1.00000
  Au4 Au 0.17413 0.25000 0.50008 1.00000
  N1 N 0.23696 0.25000 0.00009 1.00000
  N2 N 0.26304 0.75000 0.50009 1.00000
  N3 N 0.76304 0.75000 0.99991 1.00000
  N4 N 0.73696 0.25000 0.49991 1.00000
Get direct link