Navigation

HEAS Data Platform · Materials Science Database

Pa4Fe3Sb8

Alexandria ALEX

Alex-ID: agm005708420 · Space group: P-4m2 (#115)

Basic Information

Formula
Pa4Fe3Sb8
Alex-ID
agm005708420
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
346.43
ų
Cell a
4.3908
Å
Cell b
4.3908
Å
Cell c
17.9689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Fe3Sb8
Pa
4.00 · 26.7%
Fe
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-102.9572
eV
Raw total energy
-102.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
15.5156
Total magnetisation
2.0289
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Pa2FeSb4 PaFeSb2

Computed at

2023-06-29 18:29:13.058072

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: agm005708420).

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 agm005708420
data_agm005708420
_cell_length_a     4.39082
_cell_length_b     4.39082
_cell_length_c     17.96893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.42865
_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
  Pa1 Pa 0.50000 0.00000 0.38867 1.00000
  Pa2 Pa 0.50000 0.00000 0.89190 1.00000
  Pa3 Pa 1.00000 0.50000 0.10810 1.00000
  Pa4 Pa 0.00000 0.50000 0.61133 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.07214 1.00000
  Sb2 Sb 0.50000 0.00000 0.57860 1.00000
  Sb3 Sb 1.00000 0.50000 0.42140 1.00000
  Sb4 Sb 1.00000 0.50000 0.92786 1.00000
  Sb5 Sb 0.50000 0.50000 0.24642 1.00000
  Sb6 Sb 0.50000 0.50000 0.75358 1.00000
  Sb7 Sb 0.00000 0.00000 0.24704 1.00000
  Sb8 Sb 1.00000 0.00000 0.75296 1.00000
Get direct link