Navigation

HEAS Data Platform · Materials Science Database

ErMg3In2

Alexandria ALEX

Alex-ID: agm040708360 · Space group: Pmc2_1 (#26)

Basic Information

Formula
ErMg3In2
Alex-ID
agm040708360
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
297.29
ų
Cell a
4.5404
Å
Cell b
7.5468
Å
Cell c
8.6761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg3In2
Er
2.00 · 16.7%
Mg
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-31.9234
eV
Raw total energy
-31.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6507_spg51

Decomposition

ErMgIn2 Mg

Computed at

2025-04-14 03:20:24

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: agm040708360).

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 agm040708360
data_agm040708360
_cell_length_a     4.54041
_cell_length_b     7.54682
_cell_length_c     8.67607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.29152
_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 0.52733 0.42854 1.00000
  Er2 Er 0.00000 0.02733 0.57146 1.00000
  Mg1 Mg 0.50000 0.46438 0.08672 1.00000
  Mg2 Mg 0.50000 0.96438 0.91328 1.00000
  Mg3 Mg 0.00000 0.64507 0.80445 1.00000
  Mg4 Mg 0.00000 0.14507 0.19555 1.00000
  Mg5 Mg 0.50000 0.36188 0.70083 1.00000
  Mg6 Mg 0.50000 0.86188 0.29917 1.00000
  In1 In 0.00000 0.75528 0.11482 1.00000
  In2 In 0.00000 0.25528 0.88518 1.00000
  In3 In 0.50000 0.24457 0.38486 1.00000
  In4 In 0.50000 0.74457 0.61514 1.00000
Get direct link