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Mg2AgGeTe4

Alexandria ALEX

Alex-ID: agm004871997 · Space group: I-42m (#121)

Basic Information

Formula
Mg2AgGeTe4
Alex-ID
agm004871997
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
273.00
ų
Cell a
6.5484
Å
Cell b
6.5484
Å
Cell c
7.8725
Å
α angle
114.58
°
β angle
114.58
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AgGeTe4
Mg
2.00 · 25.0%
Ag
1.00 · 12.5%
Ge
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-26.5789
eV
Raw total energy
-26.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

Ag2GeTe3 MgTe GeTe

Computed at

2023-01-26 06:40:47.122159

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: agm004871997).

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 agm004871997
data_agm004871997
_cell_length_a     6.54840
_cell_length_b     6.54840
_cell_length_c     7.87248
_cell_angle_alpha  114.58212
_cell_angle_beta   114.58212
_cell_angle_gamma  89.98726
_cell_volume       272.99881
_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 0.75003 0.25003 0.50007 1.00000
  Mg2 Mg 0.25003 0.75003 0.50007 1.00000
  Ag1 Ag 0.99991 0.99991 0.99981 1.00000
  Ge1 Ge 0.50007 0.50007 0.00014 1.00000
  Te1 Te 0.62490 0.62490 0.75244 1.00000
  Te2 Te 0.37508 0.87273 0.24780 1.00000
  Te3 Te 0.87273 0.37508 0.24780 1.00000
  Te4 Te 0.12755 0.12755 0.75244 1.00000
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