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FeCu12P3Se16

Alexandria ALEX

Alex-ID: agm008939604 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
FeCu12P3Se16
Alex-ID
agm008939604
Elements
4
Sites
64
Space group
R3c (#161)
Crystal system
trigonal
Volume
1,340.05
ų
Cell a
11.0249
Å
Cell b
11.0249
Å
Cell c
11.0249
Å
α angle
90.20
°
β angle
90.20
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu12P3Se16
Fe
2.00 · 3.1%
Cu
24.00 · 37.5%
P
6.00 · 9.4%
Se
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-270.1787
eV
Raw total energy
-270.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
14.7614
Total magnetisation
5.8386
μB

Additional Information

Prototype ID

AB3C12D16_2_spg161

Decomposition

Cu3PSe4 CuSe FePSe Se

Computed at

2024-06-24 11:28:17.272136

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: agm008939604).

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 agm008939604
data_agm008939604
_cell_length_a     11.02495
_cell_length_b     11.02495
_cell_length_c     11.02495
_cell_angle_alpha  90.20155
_cell_angle_beta   90.20155
_cell_angle_gamma  90.20155
_cell_volume       1340.05170
_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 0.49918 0.49918 0.49918 1.00000
  Fe2 Fe 0.99918 0.99918 0.99918 1.00000
  Cu1 Cu 0.75662 0.50547 0.50526 1.00000
  Cu2 Cu 0.49805 0.50025 0.24730 1.00000
  Cu3 Cu 0.50526 0.75662 0.50547 1.00000
  Cu4 Cu 0.50547 0.50526 0.75662 1.00000
  Cu5 Cu 0.50025 0.24730 0.49805 1.00000
  Cu6 Cu 0.24730 0.49805 0.50025 1.00000
  Cu7 Cu 0.00526 0.00547 0.25662 1.00000
  Cu8 Cu 0.74730 0.00025 0.99805 1.00000
  Cu9 Cu 0.00547 0.25662 0.00526 1.00000
  Cu10 Cu 0.25662 0.00526 0.00547 1.00000
  Cu11 Cu 0.99805 0.74730 0.00025 1.00000
  Cu12 Cu 0.00025 0.99805 0.74730 1.00000
  Cu13 Cu 0.74281 0.98922 0.50440 1.00000
  Cu14 Cu 0.00440 0.48922 0.24281 1.00000
  Cu15 Cu 0.50440 0.74281 0.98922 1.00000
  Cu16 Cu 0.98922 0.50440 0.74281 1.00000
  Cu17 Cu 0.48922 0.24281 0.00440 1.00000
  Cu18 Cu 0.24281 0.00440 0.48922 1.00000
  Cu19 Cu 0.75307 0.75127 0.24612 1.00000
  Cu20 Cu 0.75127 0.24612 0.75307 1.00000
  Cu21 Cu 0.24612 0.75307 0.75127 1.00000
  Cu22 Cu 0.74612 0.25127 0.25307 1.00000
  Cu23 Cu 0.25307 0.74612 0.25127 1.00000
  Cu24 Cu 0.25127 0.25307 0.74612 1.00000
  P1 P 0.74659 0.49879 0.99870 1.00000
  P2 P 0.49870 0.99879 0.24659 1.00000
  P3 P 0.99870 0.74659 0.49879 1.00000
  P4 P 0.49879 0.99870 0.74659 1.00000
  P5 P 0.99879 0.24659 0.49870 1.00000
  P6 P 0.24659 0.49870 0.99879 1.00000
  Se1 Se 0.87087 0.61542 0.12439 1.00000
  Se2 Se 0.61962 0.87443 0.12682 1.00000
  Se3 Se 0.87864 0.87065 0.37870 1.00000
  Se4 Se 0.87065 0.37870 0.87864 1.00000
  Se5 Se 0.61542 0.12439 0.87087 1.00000
  Se6 Se 0.87443 0.12682 0.61962 1.00000
  Se7 Se 0.12682 0.61962 0.87443 1.00000
  Se8 Se 0.37870 0.87864 0.87065 1.00000
  Se9 Se 0.12439 0.87087 0.61542 1.00000
  Se10 Se 0.14781 0.37326 0.12677 1.00000
  Se11 Se 0.37326 0.12677 0.14781 1.00000
  Se12 Se 0.12677 0.14781 0.37326 1.00000
  Se13 Se 0.62439 0.11542 0.37087 1.00000
  Se14 Se 0.62682 0.37443 0.11962 1.00000
  Se15 Se 0.87870 0.37065 0.37864 1.00000
  Se16 Se 0.37864 0.87870 0.37065 1.00000
  Se17 Se 0.37087 0.62439 0.11542 1.00000
  Se18 Se 0.11962 0.62682 0.37443 1.00000
  Se19 Se 0.37443 0.11962 0.62682 1.00000
  Se20 Se 0.37065 0.37864 0.87870 1.00000
  Se21 Se 0.11542 0.37087 0.62439 1.00000
  Se22 Se 0.62677 0.87326 0.64781 1.00000
  Se23 Se 0.64781 0.62677 0.87326 1.00000
  Se24 Se 0.87326 0.64781 0.62677 1.00000
  Se25 Se 0.62459 0.62513 0.37641 1.00000
  Se26 Se 0.62513 0.37641 0.62459 1.00000
  Se27 Se 0.37641 0.62459 0.62513 1.00000
  Se28 Se 0.37485 0.37485 0.37485 1.00000
  Se29 Se 0.87641 0.12513 0.12459 1.00000
  Se30 Se 0.12459 0.87641 0.12513 1.00000
  Se31 Se 0.12513 0.12459 0.87641 1.00000
  Se32 Se 0.87485 0.87485 0.87485 1.00000
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