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Mn3V2(Cu3Se4)5

Alexandria ALEX

Alex-ID: agm008623929 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
Mn3V2(Cu3Se4)5
Alex-ID
agm008623929
Elements
4
Sites
40
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
899.55
ų
Cell a
5.6435
Å
Cell b
5.6435
Å
Cell c
28.2441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V2(Cu3Se4)5
Mn
3.00 · 7.5%
V
2.00 · 5.0%
Cu
15.00 · 37.5%
Se
20.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-191.7371
eV
Raw total energy
-191.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
7.7296
Total magnetisation
5.9765
μB

Additional Information

Prototype ID

A2B3C15D20_0_spg111

Decomposition

MnV(Cu3Se4)2 MnCu3Se4

Computed at

2024-09-13 12:58:13.894511

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: agm008623929).

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 agm008623929
data_agm008623929
_cell_length_a     5.64352
_cell_length_b     5.64352
_cell_length_c     28.24411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       899.55442
_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 0.50000 0.30010 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.69990 1.00000
  V1 V 0.50000 0.50000 0.90017 1.00000
  V2 V 0.50000 0.50000 0.09983 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.19946 1.00000
  Cu3 Cu 0.50000 0.50000 0.40013 1.00000
  Cu4 Cu 0.50000 0.50000 0.59987 1.00000
  Cu5 Cu 0.50000 0.50000 0.80054 1.00000
  Cu6 Cu 0.50000 0.00000 0.90010 1.00000
  Cu7 Cu 0.50000 0.00000 0.09990 1.00000
  Cu8 Cu 0.50000 0.00000 0.30001 1.00000
  Cu9 Cu 0.50000 0.00000 0.50000 1.00000
  Cu10 Cu 0.50000 0.00000 0.69999 1.00000
  Cu11 Cu 0.00000 0.50000 0.90010 1.00000
  Cu12 Cu 0.00000 0.50000 0.09990 1.00000
  Cu13 Cu 0.00000 0.50000 0.30001 1.00000
  Cu14 Cu 0.00000 0.50000 0.50000 1.00000
  Cu15 Cu 0.00000 0.50000 0.69999 1.00000
  Se1 Se 0.25751 0.25751 0.94856 1.00000
  Se2 Se 0.25749 0.25749 0.14836 1.00000
  Se3 Se 0.25972 0.25972 0.34806 1.00000
  Se4 Se 0.25926 0.25926 0.54811 1.00000
  Se5 Se 0.26064 0.26064 0.74789 1.00000
  Se6 Se 0.25751 0.74249 0.05144 1.00000
  Se7 Se 0.26064 0.73936 0.25211 1.00000
  Se8 Se 0.25926 0.74074 0.45189 1.00000
  Se9 Se 0.25972 0.74028 0.65194 1.00000
  Se10 Se 0.25749 0.74251 0.85164 1.00000
  Se11 Se 0.74249 0.25751 0.05144 1.00000
  Se12 Se 0.73936 0.26064 0.25211 1.00000
  Se13 Se 0.74074 0.25926 0.45189 1.00000
  Se14 Se 0.74028 0.25972 0.65194 1.00000
  Se15 Se 0.74251 0.25749 0.85164 1.00000
  Se16 Se 0.74249 0.74249 0.94856 1.00000
  Se17 Se 0.74251 0.74251 0.14836 1.00000
  Se18 Se 0.74028 0.74028 0.34806 1.00000
  Se19 Se 0.74074 0.74074 0.54811 1.00000
  Se20 Se 0.73936 0.73936 0.74789 1.00000
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