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Mg2In3Ag7

Alexandria ALEX

Alex-ID: agm005605003 · Space group: P-1 (#2)

Basic Information

Formula
Mg2In3Ag7
Alex-ID
agm005605003
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.28
ų
Cell a
5.0527
Å
Cell b
5.2786
Å
Cell c
10.0614
Å
α angle
97.87
°
β angle
73.89
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Ag7
Mg
2.00 · 16.7%
In
3.00 · 25.0%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0544
eV/atom
Corrected total energy
-32.1094
eV
Raw total energy
-32.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0929
eV
DOS at Fermi level
2.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_167_spg2

Decomposition

In2Ag5 MgAg3 In

Computed at

2023-06-13 12:36:06.906194

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: agm005605003).

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 agm005605003
data_agm005605003
_cell_length_a     5.05270
_cell_length_b     5.27865
_cell_length_c     10.06143
_cell_angle_alpha  97.86984
_cell_angle_beta   73.88859
_cell_angle_gamma  111.12732
_cell_volume       240.27882
_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 0.21331 0.66758 0.37702 1.00000
  Mg2 Mg 0.78669 0.33242 0.62298 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.88331 0.04793 0.31080 1.00000
  In3 In 0.11669 0.95207 0.68920 1.00000
  Ag1 Ag 0.40631 0.25395 0.42758 1.00000
  Ag2 Ag 0.59369 0.74605 0.57242 1.00000
  Ag3 Ag 0.90031 0.51892 0.16419 1.00000
  Ag4 Ag 0.00000 0.00000 0.00000 1.00000
  Ag5 Ag 0.09969 0.48108 0.83581 1.00000
  Ag6 Ag 0.56788 0.99566 0.85041 1.00000
  Ag7 Ag 0.43212 0.00434 0.14959 1.00000
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