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Mn(Cu4Te3)2

Alexandria ALEX

Alex-ID: agm072431332 · Space group: R-3 (#148)

Basic Information

Formula
Mn(Cu4Te3)2
Alex-ID
agm072431332
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
325.02
ų
Cell a
7.4497
Å
Cell b
7.4497
Å
Cell c
7.4497
Å
α angle
108.88
°
β angle
108.88
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Cu4Te3)2
Mn
1.00 · 6.7%
Cu
8.00 · 53.3%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-60.6905
eV
Raw total energy
-60.6905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1789
Total magnetisation
3.2755
μB

Additional Information

Prototype ID

AB6C8_129_spg148

Decomposition

CuTe Cu MnTe2

Computed at

2024-10-06 18:24:34.722933

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: agm072431332).

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 agm072431332
data_agm072431332
_cell_length_a     7.44968
_cell_length_b     7.44968
_cell_length_c     7.44968
_cell_angle_alpha  108.88191
_cell_angle_beta   108.88191
_cell_angle_gamma  108.88191
_cell_volume       325.02495
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.34461 0.34461 0.34461 1.00000
  Cu2 Cu 0.65539 0.65539 0.65539 1.00000
  Cu3 Cu 0.43252 0.38709 0.76896 1.00000
  Cu4 Cu 0.76896 0.43252 0.38709 1.00000
  Cu5 Cu 0.38709 0.76896 0.43252 1.00000
  Cu6 Cu 0.56748 0.61291 0.23104 1.00000
  Cu7 Cu 0.23104 0.56748 0.61291 1.00000
  Cu8 Cu 0.61291 0.23104 0.56748 1.00000
  Te1 Te 0.40719 0.19545 0.00987 1.00000
  Te2 Te 0.00987 0.40719 0.19545 1.00000
  Te3 Te 0.19545 0.00987 0.40719 1.00000
  Te4 Te 0.59281 0.80455 0.99013 1.00000
  Te5 Te 0.99013 0.59281 0.80455 1.00000
  Te6 Te 0.80455 0.99013 0.59281 1.00000
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