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MgAg6Sb

Alexandria ALEX

Alex-ID: agm005787134 · Space group: P4/mmm (#123)

Basic Information

Formula
MgAg6Sb
Alex-ID
agm005787134
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.40
ų
Cell a
4.1285
Å
Cell b
6.0556
Å
Cell c
6.0556
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg6Sb
Mg
1.00 · 12.5%
Ag
6.00 · 75.0%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-23.1146
eV
Raw total energy
-23.1146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

MgAgSb Ag

Computed at

2023-07-24 22:56:28.161963

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: agm005787134).

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 agm005787134
data_agm005787134
_cell_length_a     4.12853
_cell_length_b     6.05564
_cell_length_c     6.05564
_cell_angle_alpha  89.95969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.39630
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.74203 0.25797 1.00000
  Ag2 Ag 0.00000 0.25797 0.74203 1.00000
  Ag3 Ag 0.00000 0.74175 0.74175 1.00000
  Ag4 Ag 0.00000 0.25825 0.25825 1.00000
  Ag5 Ag 0.50000 0.50000 0.00000 1.00000
  Ag6 Ag 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
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