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Y3AuC

Alexandria ALEX

Alex-ID: agm070339727 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y3AuC
Alex-ID
agm070339727
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
456.77
ų
Cell a
6.7764
Å
Cell b
7.0000
Å
Cell c
9.6295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AuC
Y
12.00 · 60.0%
Au
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5331
eV/atom
Corrected total energy
-138.2235
eV
Raw total energy
-138.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
20.0551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_815_spg31

Decomposition

Y3AuC

Computed at

2025-02-27 03:28:59

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: agm070339727).

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 agm070339727
data_agm070339727
_cell_length_a     6.77637
_cell_length_b     6.99996
_cell_length_c     9.62949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.76816
_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
  Y1 Y 0.79406 0.21025 0.45494 1.00000
  Y2 Y 0.29406 0.28975 0.95494 1.00000
  Y3 Y 0.29406 0.28975 0.54506 1.00000
  Y4 Y 0.20594 0.78975 0.95494 1.00000
  Y5 Y 0.20594 0.78975 0.54506 1.00000
  Y6 Y 0.70594 0.71025 0.04506 1.00000
  Y7 Y 0.70594 0.71025 0.45494 1.00000
  Y8 Y 0.79406 0.21025 0.04506 1.00000
  Y9 Y 0.91176 0.48299 0.75000 1.00000
  Y10 Y 0.41176 0.01701 0.25000 1.00000
  Y11 Y 0.08824 0.51701 0.25000 1.00000
  Y12 Y 0.58824 0.98299 0.75000 1.00000
  Au1 Au 0.48122 0.55381 0.75000 1.00000
  Au2 Au 0.98122 0.94619 0.25000 1.00000
  Au3 Au 0.51878 0.44619 0.25000 1.00000
  Au4 Au 0.01878 0.05381 0.75000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  C4 C 0.50000 0.00000 0.00000 1.00000
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