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Er4MgAl3

Alexandria ALEX

Alex-ID: agm015953574 · Space group: I4/mmm (#139)

Basic Information

Formula
Er4MgAl3
Alex-ID
agm015953574
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.29
ų
Cell a
8.0896
Å
Cell b
8.0896
Å
Cell c
8.0896
Å
α angle
143.37
°
β angle
143.37
°
γ angle
52.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4MgAl3
Er
4.00 · 50.0%
Mg
1.00 · 12.5%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3299
eV/atom
Corrected total energy
-33.7215
eV
Raw total energy
-33.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Er3MgAl2 ErAl

Computed at

2025-07-01 05:13:09

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: agm015953574).

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 agm015953574
data_agm015953574
_cell_length_a     8.08964
_cell_length_b     8.08964
_cell_length_c     8.08964
_cell_angle_alpha  143.37381
_cell_angle_beta   143.37381
_cell_angle_gamma  52.76470
_cell_volume       187.29233
_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 0.87264 0.37264 0.50000 1.00000
  Er2 Er 0.12736 0.62736 0.50000 1.00000
  Er3 Er 0.62736 0.12736 0.50000 1.00000
  Er4 Er 0.37264 0.87264 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.74785 0.74785 0.00000 1.00000
  Al3 Al 0.25215 0.25215 0.00000 1.00000
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