Navigation

HEAS Data Platform · Materials Science Database

Mg(AgSe)2

Alexandria ALEX

Alex-ID: agm002995658 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg(AgSe)2
Alex-ID
agm002995658
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
217.12
ų
Cell a
7.3197
Å
Cell b
7.3197
Å
Cell c
4.0524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(AgSe)2
Mg
2.00 · 20.0%
Se
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-31.2987
eV
Raw total energy
-31.2987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
0.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ag2Se MgSe

Computed at

2017-07-12 21:55:01

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: agm002995658).

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 agm002995658
data_agm002995658
_cell_length_a     7.31972
_cell_length_b     7.31972
_cell_length_c     4.05240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.12048
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.31959 0.81959 0.00000 1.00000
  Se2 Se 0.81959 0.68041 0.00000 1.00000
  Se3 Se 0.68041 0.18041 0.00000 1.00000
  Se4 Se 0.18041 0.31959 0.00000 1.00000
  Ag1 Ag 0.13684 0.63684 0.50000 1.00000
  Ag2 Ag 0.63684 0.86316 0.50000 1.00000
  Ag3 Ag 0.86316 0.36316 0.50000 1.00000
  Ag4 Ag 0.36316 0.13684 0.50000 1.00000
Get direct link