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MnAgTe3

Alexandria ALEX

Alex-ID: agm005803934 · Space group: R-3 (#148)

Basic Information

Formula
MnAgTe3
Alex-ID
agm005803934
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
264.67
ų
Cell a
7.1208
Å
Cell b
7.1202
Å
Cell c
7.2965
Å
α angle
60.79
°
β angle
60.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgTe3
Mn
2.00 · 20.0%
Ag
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-43.7286
eV
Raw total energy
-43.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
4.5676
Total magnetisation
4.9752
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

Ag2Te Te MnTe2

Computed at

2023-07-04 17:51:01.585760

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: agm005803934).

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 agm005803934
data_agm005803934
_cell_length_a     7.12079
_cell_length_b     7.12025
_cell_length_c     7.29648
_cell_angle_alpha  60.79132
_cell_angle_beta   60.78880
_cell_angle_gamma  59.99864
_cell_volume       264.66784
_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
  Mn1 Mn 0.83588 0.83588 0.49236 1.00000
  Mn2 Mn 0.16412 0.16412 0.50764 1.00000
  Ag1 Ag 0.62973 0.62972 0.11084 1.00000
  Ag2 Ag 0.37027 0.37028 0.88916 1.00000
  Te1 Te 0.20870 0.95710 0.25771 1.00000
  Te2 Te 0.95709 0.57650 0.25770 1.00000
  Te3 Te 0.57650 0.20869 0.25771 1.00000
  Te4 Te 0.79130 0.04290 0.74229 1.00000
  Te5 Te 0.04291 0.42350 0.74230 1.00000
  Te6 Te 0.42350 0.79131 0.74229 1.00000
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