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ErMg11Al

Alexandria ALEX

Alex-ID: agm005704532 · Space group: C2/m (#12)

Basic Information

Formula
ErMg11Al
Alex-ID
agm005704532
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.18
ų
Cell a
5.8308
Å
Cell b
7.6624
Å
Cell c
7.7621
Å
α angle
82.11
°
β angle
67.94
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg11Al
Er
1.00 · 7.7%
Mg
11.00 · 84.6%
Al
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0168
eV/atom
Corrected total energy
-26.0679
eV
Raw total energy
-26.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

ErMg7 ErAl2 Mg

Computed at

2023-06-29 14:56:35.990240

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: agm005704532).

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 agm005704532
data_agm005704532
_cell_length_a     5.83078
_cell_length_b     7.66244
_cell_length_c     7.76212
_cell_angle_alpha  82.11199
_cell_angle_beta   67.93909
_cell_angle_gamma  68.56847
_cell_volume       299.18144
_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 0.29255 0.21288 0.20804 1.00000
  Mg2 Mg 0.70745 0.78712 0.79196 1.00000
  Mg3 Mg 0.49941 0.78712 0.20804 1.00000
  Mg4 Mg 0.50059 0.21288 0.79196 1.00000
  Mg5 Mg 0.35145 0.64615 0.65383 1.00000
  Mg6 Mg 0.64855 0.35385 0.34617 1.00000
  Mg7 Mg 0.99472 0.35385 0.65383 1.00000
  Mg8 Mg 0.00528 0.64615 0.34617 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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