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Mn(CuSe)2

Alexandria ALEX

Alex-ID: agm005249160 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Mn(CuSe)2
Alex-ID
agm005249160
Elements
3
Sites
20
Space group
F-43m (#216)
Crystal system
cubic
Volume
373.02
ų
Cell a
8.0801
Å
Cell b
8.0801
Å
Cell c
8.0801
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuSe)2
Mn
4.00 · 20.0%
Cu
8.00 · 40.0%
Se
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-100.8164
eV
Raw total energy
-100.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6980
Total magnetisation
20.0588
μB

Additional Information

Prototype ID

AB2C2_242_spg216

Decomposition

Mn2CuSe4 Cu

Computed at

2023-05-08 05:44:39.305897

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: agm005249160).

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 agm005249160
data_agm005249160
_cell_length_a     8.08009
_cell_length_b     8.08009
_cell_length_c     8.08009
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       373.02097
_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 0.63225 0.12258 0.12258 1.00000
  Mn2 Mn 0.12258 0.63225 0.12258 1.00000
  Mn3 Mn 0.12258 0.12258 0.12258 1.00000
  Mn4 Mn 0.12258 0.12258 0.63225 1.00000
  Cu1 Cu 0.99005 0.99005 0.50995 1.00000
  Cu2 Cu 0.50995 0.50995 0.99005 1.00000
  Cu3 Cu 0.99005 0.50995 0.50995 1.00000
  Cu4 Cu 0.50995 0.99005 0.99005 1.00000
  Cu5 Cu 0.50995 0.99005 0.50995 1.00000
  Cu6 Cu 0.99005 0.50995 0.99005 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
  Cu8 Cu 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.87298 0.37567 0.37567 1.00000
  Se2 Se 0.37567 0.87298 0.37567 1.00000
  Se3 Se 0.37567 0.37567 0.37567 1.00000
  Se4 Se 0.37567 0.37567 0.87298 1.00000
  Se5 Se 0.35650 0.88117 0.88117 1.00000
  Se6 Se 0.88117 0.35650 0.88117 1.00000
  Se7 Se 0.88117 0.88117 0.88117 1.00000
  Se8 Se 0.88117 0.88117 0.35650 1.00000
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