Navigation

HEAS Data Platform · Materials Science Database

Er3Ga5Au6

Alexandria ALEX

Alex-ID: agm005709183 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Er3Ga5Au6
Alex-ID
agm005709183
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
549.97
ų
Cell a
4.3367
Å
Cell b
9.4044
Å
Cell c
13.4851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ga5Au6
Er
6.00 · 21.4%
Ga
10.00 · 35.7%
Au
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.6006
eV/atom
Corrected total energy
-113.8142
eV
Raw total energy
-113.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
14.2439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Er2Ga5Au3 Ga2Au ErAu2

Computed at

2023-06-30 09:46:42.476153

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: agm005709183).

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 agm005709183
data_agm005709183
_cell_length_a     4.33666
_cell_length_b     9.40436
_cell_length_c     13.48512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.97024
_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
  Er1 Er 0.00000 0.24002 0.67760 1.00000
  Er2 Er 0.50000 0.75998 0.17760 1.00000
  Er3 Er 0.50000 0.75998 0.82240 1.00000
  Er4 Er 0.00000 0.24043 0.00000 1.00000
  Er5 Er 0.50000 0.75957 0.50000 1.00000
  Er6 Er 0.00000 0.24002 0.32240 1.00000
  Ga1 Ga 0.00000 0.54730 0.89151 1.00000
  Ga2 Ga 0.00000 0.85585 0.66718 1.00000
  Ga3 Ga 0.00000 0.79445 0.00000 1.00000
  Ga4 Ga 0.50000 0.45270 0.60849 1.00000
  Ga5 Ga 0.50000 0.20555 0.50000 1.00000
  Ga6 Ga 0.00000 0.54730 0.10849 1.00000
  Ga7 Ga 0.50000 0.45270 0.39151 1.00000
  Ga8 Ga 0.00000 0.85585 0.33282 1.00000
  Ga9 Ga 0.50000 0.14415 0.83282 1.00000
  Ga10 Ga 0.50000 0.14415 0.16718 1.00000
  Au1 Au 0.00000 0.99877 0.84582 1.00000
  Au2 Au 0.50000 0.00123 0.65418 1.00000
  Au3 Au 0.50000 0.41053 0.80113 1.00000
  Au4 Au 0.50000 0.49412 0.00000 1.00000
  Au5 Au 0.00000 0.50588 0.50000 1.00000
  Au6 Au 0.00000 0.58947 0.69887 1.00000
  Au7 Au 0.00000 0.58947 0.30113 1.00000
  Au8 Au 0.50000 0.97642 0.00000 1.00000
  Au9 Au 0.00000 0.99877 0.15418 1.00000
  Au10 Au 0.50000 0.41053 0.19887 1.00000
  Au11 Au 0.00000 0.02358 0.50000 1.00000
  Au12 Au 0.50000 0.00123 0.34582 1.00000
Get direct link