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Mg2InCuAu5

Alexandria ALEX

Alex-ID: agm005176530 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Mg2InCuAu5
Alex-ID
agm005176530
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
356.18
ų
Cell a
8.1359
Å
Cell b
8.1359
Å
Cell c
7.8772
Å
α angle
121.09
°
β angle
121.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InCuAu5
Mg
4.00 · 22.2%
In
2.00 · 11.1%
Cu
2.00 · 11.1%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-55.4139
eV
Raw total energy
-55.4139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

Mg2Au3 MgAu3 In2Au Cu

Computed at

2023-01-16 04:32:16.016556

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: agm005176530).

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 agm005176530
data_agm005176530
_cell_length_a     8.13589
_cell_length_b     8.13589
_cell_length_c     7.87725
_cell_angle_alpha  121.09222
_cell_angle_beta   121.09222
_cell_angle_gamma  90.00000
_cell_volume       356.18028
_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 0.11965 0.38035 0.00000 1.00000
  Mg2 Mg 0.61965 0.11965 0.00000 1.00000
  Mg3 Mg 0.38035 0.88035 1.00000 1.00000
  Mg4 Mg 0.88035 0.61965 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.94548 0.44548 0.26904 1.00000
  Au2 Au 0.67645 0.17645 0.73096 1.00000
  Au3 Au 0.05452 0.55452 0.73096 1.00000
  Au4 Au 0.17645 0.05452 0.73096 1.00000
  Au5 Au 0.55452 0.67645 0.73096 1.00000
  Au6 Au 0.82355 0.94548 0.26904 1.00000
  Au7 Au 0.44548 0.32355 0.26904 1.00000
  Au8 Au 0.32355 0.82355 0.26904 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.00000 0.00000 0.00000 1.00000
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