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Na2MnCuSe4

Alexandria ALEX

Alex-ID: agm004869409 · Space group: Imma (#74)

Basic Information

Formula
Na2MnCuSe4
Alex-ID
agm004869409
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
339.38
ų
Cell a
7.9501
Å
Cell b
7.9498
Å
Cell c
7.5576
Å
α angle
118.38
°
β angle
118.38
°
γ angle
94.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnCuSe4
Na
4.00 · 25.0%
Mn
2.00 · 12.5%
Cu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.5273
eV/atom
Corrected total energy
-68.2975
eV
Raw total energy
-68.2975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.4300
Total magnetisation
5.4132
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

NaSe MnSe2 Na2Se Na3(CuSe)4

Computed at

2023-01-26 09:53:15.489356

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: agm004869409).

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 agm004869409
data_agm004869409
_cell_length_a     7.95011
_cell_length_b     7.94984
_cell_length_c     7.55764
_cell_angle_alpha  118.37790
_cell_angle_beta   118.38150
_cell_angle_gamma  94.66312
_cell_volume       339.37765
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00001 1.00000
  Mn2 Mn 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.22494 0.70624 0.96552 1.00000
  Se2 Se 0.79376 0.27506 0.53442 1.00000
  Se3 Se 0.20624 0.72493 0.46558 1.00000
  Se4 Se 0.77508 0.29377 0.03448 1.00000
  Se5 Se 0.77968 0.72042 0.95583 1.00000
  Se6 Se 0.77957 0.72032 0.54387 1.00000
  Se7 Se 0.22042 0.27968 0.45613 1.00000
  Se8 Se 0.22032 0.27958 0.04418 1.00000
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