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Mg2In3Cu

Alexandria ALEX

Alex-ID: agm005809946 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2In3Cu
Alex-ID
agm005809946
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
263.19
ų
Cell a
5.7507
Å
Cell b
6.3062
Å
Cell c
7.8061
Å
α angle
90.00
°
β angle
111.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Cu
Mg
4.00 · 33.3%
In
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-31.2531
eV
Raw total energy
-31.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.9747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_679_spg63

Decomposition

MgIn6 Mg4In3 MgCu2

Computed at

2023-08-22 13:34:07.386722

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: agm005809946).

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 agm005809946
data_agm005809946
_cell_length_a     5.75073
_cell_length_b     6.30624
_cell_length_c     7.80612
_cell_angle_alpha  90.00000
_cell_angle_beta   111.61375
_cell_angle_gamma  90.00000
_cell_volume       263.18788
_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 0.86039 0.00000 0.72079 1.00000
  Mg2 Mg 0.13961 0.50000 0.27921 1.00000
  Mg3 Mg 0.13961 0.00000 0.27921 1.00000
  Mg4 Mg 0.86039 0.50000 0.72079 1.00000
  In1 In 0.71941 0.25000 0.35503 1.00000
  In2 In 0.28059 0.75000 0.64497 1.00000
  In3 In 0.36438 0.25000 0.64497 1.00000
  In4 In 0.63562 0.75000 0.35503 1.00000
  In5 In 0.28694 0.25000 0.00000 1.00000
  In6 In 0.71306 0.75000 1.00000 1.00000
  Cu1 Cu 0.78273 0.25000 1.00000 1.00000
  Cu2 Cu 0.21727 0.75000 0.00000 1.00000
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