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FeCu3Se4

Alexandria ALEX

Alex-ID: agm003556589 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
FeCu3Se4
Alex-ID
agm003556589
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
335.80
ų
Cell a
6.5296
Å
Cell b
6.6575
Å
Cell c
7.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu3Se4
Fe
2.00 · 12.5%
Cu
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.1498
eV/atom
Corrected total energy
-72.2058
eV
Raw total energy
-72.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
7.1931
Total magnetisation
6.1286
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

FeCu3Se4

Computed at

2022-03-22 12:07:29.373180

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: agm003556589).

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 agm003556589
data_agm003556589
_cell_length_a     6.52959
_cell_length_b     6.65755
_cell_length_c     7.72479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.80489
_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
  Fe1 Fe 0.99991 0.17010 0.00000 1.00000
  Fe2 Fe 0.49991 0.82990 0.50000 1.00000
  Cu1 Cu 0.49666 0.83808 0.00000 1.00000
  Cu2 Cu 0.99524 0.66864 0.24909 1.00000
  Cu3 Cu 0.49524 0.33136 0.25091 1.00000
  Cu4 Cu 0.99666 0.16192 0.50000 1.00000
  Cu5 Cu 0.49524 0.33136 0.74909 1.00000
  Cu6 Cu 0.99524 0.66864 0.75091 1.00000
  Se1 Se 0.12959 0.84235 0.00000 1.00000
  Se2 Se 0.64166 0.17130 0.00000 1.00000
  Se3 Se 0.12848 0.33179 0.24779 1.00000
  Se4 Se 0.62848 0.66821 0.25221 1.00000
  Se5 Se 0.14166 0.82870 0.50000 1.00000
  Se6 Se 0.62959 0.15765 0.50000 1.00000
  Se7 Se 0.62848 0.66821 0.74779 1.00000
  Se8 Se 0.12848 0.33179 0.75221 1.00000
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