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ErMg2ZrAu4

Alexandria ALEX

Alex-ID: agm040667124 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErMg2ZrAu4
Alex-ID
agm040667124
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.42
ų
Cell a
8.4009
Å
Cell b
8.4009
Å
Cell c
8.4009
Å
α angle
33.22
°
β angle
33.22
°
γ angle
33.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg2ZrAu4
Er
1.00 · 12.5%
Mg
2.00 · 25.0%
Zr
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7015
eV/atom
Corrected total energy
-35.0214
eV
Raw total energy
-35.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ErMg2ZrAu4

Computed at

2025-01-21 03:54:04

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: agm040667124).

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 agm040667124
data_agm040667124
_cell_length_a     8.40085
_cell_length_b     8.40085
_cell_length_c     8.40085
_cell_angle_alpha  33.22012
_cell_angle_beta   33.22012
_cell_angle_gamma  33.22012
_cell_volume       158.41910
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.24920 0.24920 0.24920 1.00000
  Mg2 Mg 0.75080 0.75080 0.75080 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.62128 0.62128 0.62128 1.00000
  Au2 Au 0.12762 0.12762 0.12762 1.00000
  Au3 Au 0.87238 0.87238 0.87238 1.00000
  Au4 Au 0.37872 0.37872 0.37872 1.00000
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