MnCo(CuSe2)3

Alexandria ALEX

Alex-ID: agm071191502 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

MnCo(CuSe2)3

Alex-ID

agm071191502

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,050.02

Å³

Cell a

10.1640

Cell b

10.1640

Cell c

10.1640

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnCo(CuSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.2132

eV/atom

Formation energy

-0.0616

eV/atom

Corrected total energy

-201.5761

Raw total energy

-201.5761

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0067

DOS at Fermi level

27.6193

Total magnetisation

14.6581

μB

Additional Information

Prototype ID

ABC3D6_159_spg212

Decomposition

CoSe2 MnCu3Se4

Computed at

2024-08-07 03:56:49.336665

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: agm071191502).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071191502
data_agm071191502
_cell_length_a     10.16402
_cell_length_b     10.16402
_cell_length_c     10.16402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1050.01838
_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 0.12500 0.12500 0.12500 1.00000
  Mn2 Mn 0.37500 0.87500 0.62500 1.00000
  Mn3 Mn 0.87500 0.62500 0.37500 1.00000
  Mn4 Mn 0.62500 0.37500 0.87500 1.00000
  Co1 Co 0.62500 0.62500 0.62500 1.00000
  Co2 Co 0.87500 0.37500 0.12500 1.00000
  Co3 Co 0.37500 0.12500 0.87500 1.00000
  Co4 Co 0.12500 0.87500 0.37500 1.00000
  Cu1 Cu 0.62500 0.15976 0.09024 1.00000
  Cu2 Cu 0.87500 0.84024 0.59024 1.00000
  Cu3 Cu 0.37500 0.65976 0.40976 1.00000
  Cu4 Cu 0.12500 0.34024 0.90976 1.00000
  Cu5 Cu 0.09024 0.62500 0.15976 1.00000
  Cu6 Cu 0.59024 0.87500 0.84024 1.00000
  Cu7 Cu 0.40976 0.37500 0.65976 1.00000
  Cu8 Cu 0.90976 0.12500 0.34024 1.00000
  Cu9 Cu 0.15976 0.09024 0.62500 1.00000
  Cu10 Cu 0.84024 0.59024 0.87500 1.00000
  Cu11 Cu 0.65976 0.40976 0.37500 1.00000
  Cu12 Cu 0.34024 0.90976 0.12500 1.00000
  Se1 Se 0.13867 0.11286 0.86609 1.00000
  Se2 Se 0.36133 0.88714 0.36609 1.00000
  Se3 Se 0.86133 0.61286 0.63391 1.00000
  Se4 Se 0.63867 0.38714 0.13391 1.00000
  Se5 Se 0.86609 0.13867 0.11286 1.00000
  Se6 Se 0.36609 0.36133 0.88714 1.00000
  Se7 Se 0.63391 0.86133 0.61286 1.00000
  Se8 Se 0.13391 0.63867 0.38714 1.00000
  Se9 Se 0.11286 0.86609 0.13867 1.00000
  Se10 Se 0.88714 0.36609 0.36133 1.00000
  Se11 Se 0.61286 0.63391 0.86133 1.00000
  Se12 Se 0.38714 0.13391 0.63867 1.00000
  Se13 Se 0.36286 0.88867 0.88391 1.00000
  Se14 Se 0.13714 0.11133 0.38391 1.00000
  Se15 Se 0.86286 0.61133 0.11609 1.00000
  Se16 Se 0.63714 0.38867 0.61609 1.00000
  Se17 Se 0.38867 0.61609 0.63714 1.00000
  Se18 Se 0.61133 0.11609 0.86286 1.00000
  Se19 Se 0.11133 0.38391 0.13714 1.00000
  Se20 Se 0.88867 0.88391 0.36286 1.00000
  Se21 Se 0.11609 0.86286 0.61133 1.00000
  Se22 Se 0.61609 0.63714 0.38867 1.00000
  Se23 Se 0.88391 0.36286 0.88867 1.00000
  Se24 Se 0.38391 0.13714 0.11133 1.00000

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