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MgAg2GeSe4

Alexandria ALEX

Alex-ID: agm034097261 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
MgAg2GeSe4
Alex-ID
agm034097261
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
213.26
ų
Cell a
7.4151
Å
Cell b
7.4151
Å
Cell c
7.4151
Å
α angle
133.13
°
β angle
133.13
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg2GeSe4
Mg
1.00 · 12.5%
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-29.4327
eV
Raw total energy
-29.4327
eV

Electronic Structure

Indirect band gap
0.1209
eV
Direct band gap
0.1209
eV
DOS at Fermi level
0.5705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

MgAg2GeSe4

Computed at

2024-11-07 22:18:33.058174

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: agm034097261).

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 agm034097261
data_agm034097261
_cell_length_a     7.41505
_cell_length_b     7.41505
_cell_length_c     7.41505
_cell_angle_alpha  133.13278
_cell_angle_beta   133.13278
_cell_angle_gamma  68.44569
_cell_volume       213.26190
_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
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.61742 0.14929 0.00000 1.00000
  Se2 Se 0.38258 0.38258 0.53187 1.00000
  Se3 Se 0.85071 0.85071 0.46813 1.00000
  Se4 Se 0.14929 0.61742 0.00000 1.00000
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