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ErMgAu

Alexandria ALEX

Alex-ID: agm014428007 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErMgAu
Alex-ID
agm014428007
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.61
ų
Cell a
7.6185
Å
Cell b
4.0131
Å
Cell c
13.2692
Å
α angle
90.00
°
β angle
91.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgAu
Er
6.00 · 33.3%
Mg
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.6715
eV/atom
Corrected total energy
-68.6965
eV
Raw total energy
-68.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
13.0367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13683_spg11

Decomposition

ErMgAu

Computed at

2025-02-27 11:53:10

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: agm014428007).

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 agm014428007
data_agm014428007
_cell_length_a     7.61847
_cell_length_b     4.01313
_cell_length_c     13.26922
_cell_angle_alpha  90.00000
_cell_angle_beta   91.12556
_cell_angle_gamma  90.00000
_cell_volume       405.61306
_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 0.95718 0.75000 0.62158 1.00000
  Er2 Er 0.54671 0.25000 0.28503 1.00000
  Er3 Er 0.45329 0.75000 0.71497 1.00000
  Er4 Er 0.84893 0.75000 0.91383 1.00000
  Er5 Er 0.04282 0.25000 0.37842 1.00000
  Er6 Er 0.15107 0.25000 0.08617 1.00000
  Mg1 Mg 0.50252 0.25000 0.91340 1.00000
  Mg2 Mg 0.63384 0.25000 0.54272 1.00000
  Mg3 Mg 0.87441 0.75000 0.20616 1.00000
  Mg4 Mg 0.36616 0.75000 0.45728 1.00000
  Mg5 Mg 0.12559 0.25000 0.79384 1.00000
  Mg6 Mg 0.49748 0.75000 0.08660 1.00000
  Au1 Au 0.75551 0.25000 0.07810 1.00000
  Au2 Au 0.24972 0.75000 0.25117 1.00000
  Au3 Au 0.75251 0.75000 0.41406 1.00000
  Au4 Au 0.24449 0.75000 0.92190 1.00000
  Au5 Au 0.24749 0.25000 0.58594 1.00000
  Au6 Au 0.75028 0.25000 0.74883 1.00000
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