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ErAs2Au

Alexandria ALEX

Alex-ID: agm002135992 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ErAs2Au
Alex-ID
agm002135992
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.00
ų
Cell a
4.0224
Å
Cell b
4.0224
Å
Cell c
10.4682
Å
α angle
101.08
°
β angle
101.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAs2Au
As
4.00 · 50.0%
Au
2.00 · 25.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.6989
eV/atom
Corrected total energy
-39.8698
eV
Raw total energy
-39.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_528_spg139

Decomposition

ErAu4 As2Au ErAs

Computed at

2018-05-27 00:13:24

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: agm002135992).

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 agm002135992
data_agm002135992
_cell_length_a     4.02243
_cell_length_b     4.02243
_cell_length_c     10.46818
_cell_angle_alpha  101.07690
_cell_angle_beta   101.07690
_cell_angle_gamma  90.00000
_cell_volume       163.00230
_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
  As1 As 0.34837 0.34837 0.69673 1.00000
  As2 As 0.65163 0.65163 0.30327 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.11529 0.11529 0.23058 1.00000
  Er2 Er 0.88471 0.88471 0.76942 1.00000
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