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Mn(Te3Au)2

Alexandria ALEX

Alex-ID: agm003496458 · Space group: R3 (#146)

Basic Information

Formula
Mn(Te3Au)2
Alex-ID
agm003496458
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
243.30
ų
Cell a
7.1385
Å
Cell b
7.1385
Å
Cell c
6.8834
Å
α angle
58.77
°
β angle
58.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Te3Au)2
Mn
1.00 · 11.1%
Te
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.0170
eV/atom
Corrected total energy
-34.7277
eV
Raw total energy
-34.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
4.7744
Total magnetisation
2.8408
μB

Additional Information

Prototype ID

AB2C6_1308_spg146

Decomposition

Te2Au MnTe2

Computed at

2022-02-28 15:37:39.629283

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: agm003496458).

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 agm003496458
data_agm003496458
_cell_length_a     7.13851
_cell_length_b     7.13851
_cell_length_c     6.88344
_cell_angle_alpha  58.76644
_cell_angle_beta   58.76644
_cell_angle_gamma  60.00000
_cell_volume       243.30500
_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 0.32906 0.32906 0.01283 1.00000
  Te1 Te 0.75469 0.38661 0.77928 1.00000
  Te2 Te 0.07941 0.75469 0.77928 1.00000
  Te3 Te 0.38661 0.07941 0.77928 1.00000
  Te4 Te 0.25664 0.60628 0.21522 1.00000
  Te5 Te 0.92186 0.25664 0.21522 1.00000
  Te6 Te 0.60628 0.92186 0.21522 1.00000
  Au1 Au 0.82717 0.82717 0.51848 1.00000
  Au2 Au 0.50395 0.50395 0.48813 1.00000
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