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HEAS Data Platform · Materials Science Database

Mg2InCo

Alexandria ALEX

Alex-ID: agm005805559 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mg2InCo
Alex-ID
agm005805559
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.35
ų
Cell a
5.2890
Å
Cell b
5.4854
Å
Cell c
5.4854
Å
α angle
104.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InCo
Mg
4.00 · 50.0%
In
2.00 · 25.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
0.1236
eV/atom
Corrected total energy
-25.1766
eV
Raw total energy
-25.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.6706
Total magnetisation
2.2782
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

Mg3In Mg4In3 MgCo2

Computed at

2023-07-12 05:44:39.831608

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: agm005805559).

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 agm005805559
data_agm005805559
_cell_length_a     5.28904
_cell_length_b     5.48537
_cell_length_c     5.48537
_cell_angle_alpha  104.09213
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.35434
_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 0.75000 0.96856 0.61386 1.00000
  Mg2 Mg 0.25000 0.03144 0.38614 1.00000
  Mg3 Mg 0.25000 0.38614 0.03144 1.00000
  Mg4 Mg 0.75000 0.61386 0.96856 1.00000
  In1 In 0.75000 0.16738 0.16738 1.00000
  In2 In 0.25000 0.83262 0.83262 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
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