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Er2AgAu3

Alexandria ALEX

Alex-ID: agm003422656 · Space group: Cmmm (#65)

Basic Information

Formula
Er2AgAu3
Alex-ID
agm003422656
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
255.63
ų
Cell a
4.7653
Å
Cell b
7.5688
Å
Cell c
8.3841
Å
α angle
116.84
°
β angle
106.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AgAu3
Er
4.00 · 33.3%
Ag
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.6268
eV/atom
Corrected total energy
-51.1397
eV
Raw total energy
-51.1397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
6.6613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_856_spg65

Decomposition

ErAgAu ErAu2

Computed at

2022-02-22 20:41:01.379222

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: agm003422656).

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 agm003422656
data_agm003422656
_cell_length_a     4.76529
_cell_length_b     7.56884
_cell_length_c     8.38411
_cell_angle_alpha  116.83573
_cell_angle_beta   106.59996
_cell_angle_gamma  89.99878
_cell_volume       255.62658
_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 0.34221 0.34242 0.68483 1.00000
  Er2 Er 0.65772 0.15758 0.31517 1.00000
  Er3 Er 0.34228 0.84242 0.68483 1.00000
  Er4 Er 0.65779 0.65758 0.31517 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.25000 1.00000 1.00000
  Au2 Au 0.50000 0.75000 0.00000 1.00000
  Au3 Au 0.82386 0.07423 0.64842 1.00000
  Au4 Au 0.17614 0.42577 0.35158 1.00000
  Au5 Au 0.17614 0.92577 0.35158 1.00000
  Au6 Au 0.82386 0.57423 0.64842 1.00000
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