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MnCuTe4

Alexandria ALEX

Alex-ID: agm005778965 · Space group: P2/m (#10)

Basic Information

Formula
MnCuTe4
Alex-ID
agm005778965
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
155.77
ų
Cell a
3.9468
Å
Cell b
5.5659
Å
Cell c
7.0916
Å
α angle
90.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuTe4
Mn
1.00 · 16.7%
Cu
1.00 · 16.7%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-26.4504
eV
Raw total energy
-26.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
3.1018
Total magnetisation
2.6016
μB

Additional Information

Prototype ID

ABC4_158_spg10

Decomposition

CuTe Te MnTe2

Computed at

2023-07-30 09:17:14.532116

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: agm005778965).

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 agm005778965
data_agm005778965
_cell_length_a     3.94675
_cell_length_b     5.56588
_cell_length_c     7.09163
_cell_angle_alpha  90.76256
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.76908
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.28543 0.37098 1.00000
  Te2 Te 0.50000 0.78220 0.16739 1.00000
  Te3 Te 0.50000 0.21780 0.83261 1.00000
  Te4 Te 0.00000 0.71457 0.62902 1.00000
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