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Mg2In5Ag

Alexandria ALEX

Alex-ID: agm005997041 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2In5Ag
Alex-ID
agm005997041
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
384.20
ų
Cell a
3.2769
Å
Cell b
5.8907
Å
Cell c
20.7212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In5Ag
Mg
4.00 · 25.0%
In
10.00 · 62.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-40.2039
eV
Raw total energy
-40.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
6.1403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

MgIn6 Mg4In3 MgAg

Computed at

2023-08-28 13:06:53

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: agm005997041).

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 agm005997041
data_agm005997041
_cell_length_a     3.27689
_cell_length_b     5.89072
_cell_length_c     20.72117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.14923
_cell_volume       384.20212
_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 0.83089 0.66178 0.34659 1.00000
  Mg2 Mg 0.83089 0.66178 0.15341 1.00000
  Mg3 Mg 0.16911 0.33822 0.65341 1.00000
  Mg4 Mg 0.16911 0.33822 0.84659 1.00000
  In1 In 0.90115 0.80230 0.88416 1.00000
  In2 In 0.90115 0.80230 0.61584 1.00000
  In3 In 0.36923 0.73847 0.47453 1.00000
  In4 In 0.36923 0.73847 0.02547 1.00000
  In5 In 0.49852 0.99703 0.25000 1.00000
  In6 In 0.50148 0.00297 0.75000 1.00000
  In7 In 0.63077 0.26153 0.52547 1.00000
  In8 In 0.63077 0.26153 0.97453 1.00000
  In9 In 0.09885 0.19770 0.11584 1.00000
  In10 In 0.09885 0.19770 0.38416 1.00000
  Ag1 Ag 0.77610 0.55220 0.75000 1.00000
  Ag2 Ag 0.22390 0.44780 0.25000 1.00000
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