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Mn2CrTe4

Alexandria ALEX

Alex-ID: agm014021149 · Space group: C2/m (#12)

Basic Information

Formula
Mn2CrTe4
Alex-ID
agm014021149
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.35
ų
Cell a
7.2840
Å
Cell b
7.2840
Å
Cell c
6.9626
Å
α angle
60.76
°
β angle
119.24
°
γ angle
147.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrTe4
Mn
2.00 · 28.6%
Cr
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-41.6791
eV
Raw total energy
-41.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
4.7826
Total magnetisation
10.8202
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Cr2Te3 Mn2CrTe6 Mn

Computed at

2025-06-11 11:16:07

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: agm014021149).

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 agm014021149
data_agm014021149
_cell_length_a     7.28403
_cell_length_b     7.28403
_cell_length_c     6.96259
_cell_angle_alpha  60.75662
_cell_angle_beta   119.24338
_cell_angle_gamma  147.83426
_cell_volume       169.35023
_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 0.74531 0.25469 0.26989 1.00000
  Mn2 Mn 0.25469 0.74531 0.73011 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.88673 0.11327 0.72788 1.00000
  Te2 Te 0.11327 0.88673 0.27212 1.00000
  Te3 Te 0.63008 0.36992 0.79189 1.00000
  Te4 Te 0.36992 0.63008 0.20811 1.00000
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