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Er(MgIn2)2

Alexandria ALEX

Alex-ID: agm005993407 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er(MgIn2)2
Alex-ID
agm005993407
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.38
ų
Cell a
6.2999
Å
Cell b
6.2999
Å
Cell c
6.2999
Å
α angle
95.63
°
β angle
116.81
°
γ angle
116.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(MgIn2)2
Er
1.00 · 14.3%
Mg
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-20.0118
eV
Raw total energy
-20.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Mg4In3 ErIn3 Er2MgIn5

Computed at

2023-10-13 18:41:23

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: agm005993407).

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 agm005993407
data_agm005993407
_cell_length_a     6.29989
_cell_length_b     6.29989
_cell_length_c     6.29989
_cell_angle_alpha  95.62899
_cell_angle_beta   116.80508
_cell_angle_gamma  116.80509
_cell_volume       184.37541
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.00000 1.00000
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