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MnCo3Te8

Alexandria ALEX

Alex-ID: agm014043643 · Space group: C2/m (#12)

Basic Information

Formula
MnCo3Te8
Alex-ID
agm014043643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.16
ų
Cell a
6.8532
Å
Cell b
6.8676
Å
Cell c
7.6255
Å
α angle
106.13
°
β angle
106.11
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo3Te8
Mn
1.00 · 8.3%
Co
3.00 · 25.0%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-57.8463
eV
Raw total energy
-57.8463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.0662
Total magnetisation
2.7537
μB

Additional Information

Prototype ID

AB3C8_45_spg12

Decomposition

CoTe2 MnTe2

Computed at

2024-11-03 18:28:55.362140

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: agm014043643).

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 agm014043643
data_agm014043643
_cell_length_a     6.85320
_cell_length_b     6.86762
_cell_length_c     7.62551
_cell_angle_alpha  106.12900
_cell_angle_beta   106.10503
_cell_angle_gamma  112.51596
_cell_volume       287.16438
_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 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.44922 0.21824 0.66646 1.00000
  Te2 Te 0.55078 0.78176 0.33354 1.00000
  Te3 Te 0.94947 0.70717 0.17276 1.00000
  Te4 Te 0.46641 0.22416 0.17269 1.00000
  Te5 Te 0.94776 0.70800 0.65489 1.00000
  Te6 Te 0.05224 0.29200 0.34511 1.00000
  Te7 Te 0.53359 0.77584 0.82731 1.00000
  Te8 Te 0.05053 0.29283 0.82724 1.00000
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