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Mn3Cu3Se8

Alexandria ALEX

Alex-ID: agm005696606 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Cu3Se8
Alex-ID
agm005696606
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.26
ų
Cell a
7.3859
Å
Cell b
7.3859
Å
Cell c
7.3859
Å
α angle
59.28
°
β angle
59.28
°
γ angle
59.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu3Se8
Mn
3.00 · 21.4%
Cu
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-72.4127
eV
Raw total energy
-72.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
7.9305
Total magnetisation
8.6507
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

MnCu3Se4 MnSe2

Computed at

2023-06-29 10:21:12.792212

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: agm005696606).

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 agm005696606
data_agm005696606
_cell_length_a     7.38594
_cell_length_b     7.38594
_cell_length_c     7.38594
_cell_angle_alpha  59.28435
_cell_angle_beta   59.28435
_cell_angle_gamma  59.28435
_cell_volume       280.26304
_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 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.37800 0.37800 0.37800 1.00000
  Cu2 Cu 0.62200 0.62200 0.62200 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75625 0.75625 0.75625 1.00000
  Se2 Se 0.22216 0.75676 0.75676 1.00000
  Se3 Se 0.75676 0.22216 0.75676 1.00000
  Se4 Se 0.75676 0.75676 0.22216 1.00000
  Se5 Se 0.24375 0.24375 0.24375 1.00000
  Se6 Se 0.77784 0.24324 0.24324 1.00000
  Se7 Se 0.24324 0.77784 0.24324 1.00000
  Se8 Se 0.24324 0.24324 0.77784 1.00000
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