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Mg3InCu5

Alexandria ALEX

Alex-ID: agm072156802 · Space group: P1 (#1)

Basic Information

Formula
Mg3InCu5
Alex-ID
agm072156802
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.66
ų
Cell a
4.4544
Å
Cell b
5.0913
Å
Cell c
6.9165
Å
α angle
81.17
°
β angle
72.79
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3InCu5
Mg
3.00 · 33.3%
In
1.00 · 11.1%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-28.3062
eV
Raw total energy
-28.3062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
1.6992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1184_spg12

Decomposition

MgIn6 Mg4In3 MgCu2

Computed at

2024-09-24 14:16:39.275075

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: agm072156802).

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 agm072156802
data_agm072156802
_cell_length_a     4.45443
_cell_length_b     5.09128
_cell_length_c     6.91649
_cell_angle_alpha  81.16567
_cell_angle_beta   72.79038
_cell_angle_gamma  68.96925
_cell_volume       139.65643
_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 0.01817 0.30630 0.28526 1.00000
  Mg2 Mg 0.12142 0.53459 0.83106 1.00000
  Mg3 Mg 0.65371 0.70518 0.59432 1.00000
  In1 In 0.75100 0.93070 0.15026 1.00000
  Cu1 Cu 0.54252 0.48639 0.05307 1.00000
  Cu2 Cu 0.33772 0.99013 0.91455 1.00000
  Cu3 Cu 0.23172 0.74574 0.37912 1.00000
  Cu4 Cu 0.42733 0.24736 0.51473 1.00000
  Cu5 Cu 0.88260 0.12514 0.71278 1.00000
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