Navigation

HEAS Data Platform · Materials Science Database

Er3(AsAu)4

Alexandria ALEX

Alex-ID: agm010000005 · Space group: C2/m (#12)

Basic Information

Formula
Er3(AsAu)4
Alex-ID
agm010000005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.48
ų
Cell a
9.6490
Å
Cell b
9.6490
Å
Cell c
4.0787
Å
α angle
76.33
°
β angle
76.33
°
γ angle
45.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(AsAu)4
Er
3.00 · 27.3%
As
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-51.8138
eV
Raw total energy
-51.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

ErAu4 As2Au ErAs

Computed at

2024-03-22 07:52:32.853938

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: agm010000005).

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 agm010000005
data_agm010000005
_cell_length_a     9.64900
_cell_length_b     9.64900
_cell_length_c     4.07867
_cell_angle_alpha  76.32589
_cell_angle_beta   76.32589
_cell_angle_gamma  45.65487
_cell_volume       262.48147
_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 0.89552 0.89552 0.77956 1.00000
  Er2 Er 0.10448 0.10448 0.22044 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  As1 As 0.22280 0.22280 0.61462 1.00000
  As2 As 0.77720 0.77720 0.38538 1.00000
  As3 As 0.23451 0.76549 0.00000 1.00000
  As4 As 0.76549 0.23451 0.00000 1.00000
  Au1 Au 0.83667 0.45983 0.61678 1.00000
  Au2 Au 0.54017 0.16333 0.38322 1.00000
  Au3 Au 0.16333 0.54017 0.38322 1.00000
  Au4 Au 0.45983 0.83667 0.61678 1.00000
Get direct link