Navigation

HEAS Data Platform · Materials Science Database

Mn2CuTeO8

Alexandria ALEX

Alex-ID: agm004887331 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Mn2CuTeO8
Alex-ID
agm004887331
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
143.93
ų
Cell a
5.7223
Å
Cell b
5.7223
Å
Cell c
5.7223
Å
α angle
107.97
°
β angle
107.97
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuTeO8
Mn
2.00 · 16.7%
Cu
1.00 · 8.3%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4229
eV/atom
Formation energy
-1.1093
eV/atom
Corrected total energy
-78.6178
eV
Raw total energy
-69.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0768
eV
DOS at Fermi level
3.3061
Total magnetisation
2.9993
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Cu5O6 Mn2TeO6 CuO5

Computed at

2023-01-04 10:25:09.377057

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: agm004887331).

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 agm004887331
data_agm004887331
_cell_length_a     5.72232
_cell_length_b     5.72232
_cell_length_c     5.72232
_cell_angle_alpha  107.96721
_cell_angle_beta   107.96721
_cell_angle_gamma  112.52303
_cell_volume       143.93452
_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 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38368 0.07585 0.30784 1.00000
  O2 O 0.30113 0.49029 0.18915 1.00000
  O3 O 0.30113 0.11198 0.81085 1.00000
  O4 O 0.76801 0.07585 0.69216 1.00000
  O5 O 0.88802 0.69887 0.18915 1.00000
  O6 O 0.92415 0.23199 0.30784 1.00000
  O7 O 0.92415 0.61632 0.69216 1.00000
  O8 O 0.50971 0.69887 0.81085 1.00000
Get direct link