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ErMg5In6

Alexandria ALEX

Alex-ID: agm006113625 · Space group: Immm (#71)

Basic Information

Formula
ErMg5In6
Alex-ID
agm006113625
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.71
ų
Cell a
4.6208
Å
Cell b
8.5992
Å
Cell c
8.5992
Å
α angle
109.46
°
β angle
105.88
°
γ angle
105.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg5In6
Mg
5.00 · 41.7%
In
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-30.8987
eV
Raw total energy
-30.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Mg4In3 ErIn3 Er2MgIn5

Computed at

2023-08-31 15:08:56.471467

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: agm006113625).

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 agm006113625
data_agm006113625
_cell_length_a     4.62083
_cell_length_b     8.59918
_cell_length_c     8.59918
_cell_angle_alpha  109.46364
_cell_angle_beta   105.87674
_cell_angle_gamma  105.87678
_cell_volume       283.71037
_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 0.50000 0.17150 0.82850 1.00000
  Mg2 Mg 0.00000 0.33309 0.66691 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66691 0.33309 1.00000
  Mg5 Mg 0.50000 0.82850 0.17150 1.00000
  In1 In 0.25037 0.08031 0.41796 1.00000
  In2 In 0.74963 0.58204 0.91969 1.00000
  In3 In 0.75575 0.25253 0.25253 1.00000
  In4 In 0.24425 0.74747 0.74747 1.00000
  In5 In 0.25037 0.41796 0.08031 1.00000
  In6 In 0.74963 0.91969 0.58204 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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