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Er6MgAl5

Alexandria ALEX

Alex-ID: agm006113916 · Space group: Cmmm (#65)

Basic Information

Formula
Er6MgAl5
Alex-ID
agm006113916
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
277.96
ų
Cell a
5.0947
Å
Cell b
7.1212
Å
Cell c
8.0738
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MgAl5
Mg
1.00 · 8.3%
Al
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-52.0108
eV
Raw total energy
-52.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Er3MgAl2 ErAl

Computed at

2023-08-31 21:27:25.963629

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: agm006113916).

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 agm006113916
data_agm006113916
_cell_length_a     5.09471
_cell_length_b     7.12124
_cell_length_c     8.07382
_cell_angle_alpha  90.00026
_cell_angle_beta   71.60849
_cell_angle_gamma  90.00082
_cell_volume       277.96175
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66575 0.50000 0.66849 1.00000
  Al2 Al 0.33947 1.00000 0.32106 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.66053 0.00000 0.67894 1.00000
  Al5 Al 0.33425 0.50000 0.33151 1.00000
  Er1 Er 0.83017 0.74901 0.33967 1.00000
  Er2 Er 0.83016 0.25099 0.33967 1.00000
  Er3 Er 0.49998 0.25678 1.00000 1.00000
  Er4 Er 0.50002 0.74322 0.00000 1.00000
  Er5 Er 0.16984 0.74901 0.66033 1.00000
  Er6 Er 0.16983 0.25099 0.66033 1.00000
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