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Mn3Al(CuSe4)2

Alexandria ALEX

Alex-ID: agm040779023 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Al(CuSe4)2
Alex-ID
agm040779023
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.40
ų
Cell a
7.4109
Å
Cell b
7.4109
Å
Cell c
7.3871
Å
α angle
59.89
°
β angle
120.11
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Al(CuSe4)2
Mn
3.00 · 21.4%
Al
1.00 · 7.1%
Cu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4761
eV/atom
Corrected total energy
-74.1648
eV
Raw total energy
-74.1648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.3595
Total magnetisation
9.9708
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

MnSe2 AlCuSe2 Mn2CuSe4

Computed at

2025-02-04 06:57:25

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: agm040779023).

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 agm040779023
data_agm040779023
_cell_length_a     7.41094
_cell_length_b     7.41094
_cell_length_c     7.38706
_cell_angle_alpha  59.89349
_cell_angle_beta   120.10651
_cell_angle_gamma  120.00866
_cell_volume       286.40069
_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
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.87676 0.12324 0.13026 1.00000
  Cu2 Cu 0.12324 0.87676 0.86974 1.00000
  Se1 Se 0.27428 0.25647 0.26130 1.00000
  Se2 Se 0.74349 0.25651 0.26128 1.00000
  Se3 Se 0.74353 0.72572 0.26130 1.00000
  Se4 Se 0.74375 0.25625 0.73123 1.00000
  Se5 Se 0.72572 0.74353 0.73870 1.00000
  Se6 Se 0.25651 0.74349 0.73872 1.00000
  Se7 Se 0.25647 0.27428 0.73870 1.00000
  Se8 Se 0.25625 0.74375 0.26877 1.00000
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