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Na(FeP3)4

Alexandria ALEX

Alex-ID: agm006012467 · Space group: Im-3 (#204)

Basic Information

Formula
Na(FeP3)4
Alex-ID
agm006012467
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
236.99
ų
Cell a
6.7523
Å
Cell b
6.7523
Å
Cell c
6.7523
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(FeP3)4
Na
1.00 · 5.9%
Fe
4.00 · 23.5%
P
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.3998
eV/atom
Corrected total energy
-106.8848
eV
Raw total energy
-106.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7056
Total magnetisation
1.6557
μB

Additional Information

Prototype ID

AB4C12_97_spg204

Decomposition

NaP2 FeP4 FeP2

Computed at

2023-08-07 16:30:43.837839

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: agm006012467).

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 agm006012467
data_agm006012467
_cell_length_a     6.75226
_cell_length_b     6.75226
_cell_length_c     6.75226
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       236.98713
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.85163 0.35333 0.20495 1.00000
  P2 P 0.35333 0.50170 0.14838 1.00000
  P3 P 0.79505 0.14837 0.64667 1.00000
  P4 P 0.35333 0.20495 0.85162 1.00000
  P5 P 0.20495 0.85163 0.35333 1.00000
  P6 P 0.64667 0.49830 0.85162 1.00000
  P7 P 0.50170 0.14838 0.35333 1.00000
  P8 P 0.49830 0.85162 0.64667 1.00000
  P9 P 0.64667 0.79505 0.14838 1.00000
  P10 P 0.85162 0.64667 0.49830 1.00000
  P11 P 0.14838 0.35333 0.50170 1.00000
  P12 P 0.14838 0.64667 0.79505 1.00000
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