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Mn(CoTe3)2

Alexandria ALEX

Alex-ID: agm005690190 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CoTe3)2
Alex-ID
agm005690190
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.32
ų
Cell a
3.7505
Å
Cell b
6.6185
Å
Cell c
10.6044
Å
α angle
115.14
°
β angle
90.00
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CoTe3)2
Mn
1.00 · 11.1%
Co
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-43.8991
eV
Raw total energy
-43.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.7915
Total magnetisation
2.7023
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

CoTe2 MnTe2

Computed at

2023-07-08 18:08:51.990644

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: agm005690190).

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 agm005690190
data_agm005690190
_cell_length_a     3.75046
_cell_length_b     6.61847
_cell_length_c     10.60439
_cell_angle_alpha  115.13707
_cell_angle_beta   90.00001
_cell_angle_gamma  106.45921
_cell_volume       226.32470
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66035 0.32070 0.82707 1.00000
  Co2 Co 0.33965 0.67930 0.17293 1.00000
  Te1 Te 0.00793 0.01586 0.75540 1.00000
  Te2 Te 0.68686 0.37371 0.08058 1.00000
  Te3 Te 0.31314 0.62629 0.91942 1.00000
  Te4 Te 0.66582 0.33164 0.58879 1.00000
  Te5 Te 0.33418 0.66836 0.41121 1.00000
  Te6 Te 0.99207 0.98414 0.24460 1.00000
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