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Mn(Te2Au)2

Alexandria ALEX

Alex-ID: agm003459079 · Space group: Fd-3m (#227)

Basic Information

Formula
Mn(Te2Au)2
Alex-ID
agm003459079
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
391.51
ų
Cell a
8.2327
Å
Cell b
8.2327
Å
Cell c
8.2055
Å
α angle
120.10
°
β angle
120.11
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Te2Au)2
Mn
2.00 · 14.3%
Te
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-56.2114
eV
Raw total energy
-56.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.7542
Total magnetisation
5.3272
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

TeAu MnTe2

Computed at

2022-02-18 02:04:06.508109

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: agm003459079).

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 agm003459079
data_agm003459079
_cell_length_a     8.23270
_cell_length_b     8.23270
_cell_length_c     8.20550
_cell_angle_alpha  120.10451
_cell_angle_beta   120.10911
_cell_angle_gamma  90.13449
_cell_volume       391.51349
_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 0.25054 0.74954 0.50000 1.00000
  Mn2 Mn 0.99946 0.00046 0.00001 1.00000
  Te1 Te 0.86927 0.12904 0.25713 1.00000
  Te2 Te 0.38074 0.62095 0.24286 1.00000
  Te3 Te 0.87215 0.61305 0.74419 1.00000
  Te4 Te 0.87095 0.13075 0.74294 1.00000
  Te5 Te 0.38690 0.12778 0.25575 1.00000
  Te6 Te 0.37786 0.13697 0.75583 1.00000
  Te7 Te 0.37904 0.61926 0.75704 1.00000
  Te8 Te 0.86311 0.62222 0.24426 1.00000
  Au1 Au 0.62500 0.37500 0.75000 1.00000
  Au2 Au 0.62500 0.87500 0.25000 1.00000
  Au3 Au 0.62500 0.37499 0.25001 1.00000
  Au4 Au 0.12498 0.37499 0.74999 1.00000
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