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MnCr3Te4

Alexandria ALEX

Alex-ID: agm005490367 · Space group: P2/m (#10)

Basic Information

Formula
MnCr3Te4
Alex-ID
agm005490367
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
182.31
ų
Cell a
4.1435
Å
Cell b
6.1201
Å
Cell c
7.1893
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3Te4
Mn
1.00 · 12.5%
Cr
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.0541
eV/atom
Corrected total energy
-51.0395
eV
Raw total energy
-51.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.2301
Total magnetisation
15.1927
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Cr2Te3 MnCr15 Mn

Computed at

2023-03-20 09:35:02.412708

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: agm005490367).

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 agm005490367
data_agm005490367
_cell_length_a     4.14351
_cell_length_b     6.12008
_cell_length_c     7.18932
_cell_angle_alpha  89.94369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.31116
_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 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.24478 0.83166 1.00000
  Te2 Te 0.00000 0.24900 0.33511 1.00000
  Te3 Te 0.00000 0.75100 0.66489 1.00000
  Te4 Te 0.50000 0.75522 0.16834 1.00000
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