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Mn3Cr3Te8

Alexandria ALEX

Alex-ID: agm005697261 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Cr3Te8
Alex-ID
agm005697261
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.58
ų
Cell a
8.1539
Å
Cell b
8.1539
Å
Cell c
8.1539
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr3Te8
Mn
3.00 · 21.4%
Cr
3.00 · 21.4%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1717
eV/atom
Corrected total energy
-83.9165
eV
Raw total energy
-83.9165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7435
Total magnetisation
23.0898
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Cr2Te3 Mn2CrTe6 Mn

Computed at

2023-06-29 09:24:02.432298

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: agm005697261).

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 agm005697261
data_agm005697261
_cell_length_a     8.15394
_cell_length_b     8.15394
_cell_length_c     8.15394
_cell_angle_alpha  60.14236
_cell_angle_beta   60.14236
_cell_angle_gamma  60.14237
_cell_volume       384.57892
_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 0.37537 0.37537 0.37537 1.00000
  Mn2 Mn 0.62463 0.62463 0.62463 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.76028 0.76028 0.76028 1.00000
  Te2 Te 0.22067 0.75809 0.75809 1.00000
  Te3 Te 0.75809 0.22067 0.75809 1.00000
  Te4 Te 0.75809 0.75809 0.22067 1.00000
  Te5 Te 0.23972 0.23972 0.23972 1.00000
  Te6 Te 0.77933 0.24191 0.24191 1.00000
  Te7 Te 0.24191 0.77933 0.24191 1.00000
  Te8 Te 0.24191 0.24191 0.77933 1.00000
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