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Sr2Fe4AsP3

Alexandria ALEX

Alex-ID: agm041027107 · Space group: Amm2 (#38)

Basic Information

Formula
Sr2Fe4AsP3
Alex-ID
agm041027107
Elements
4
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.59
ų
Cell a
6.3283
Å
Cell b
6.3283
Å
Cell c
5.4485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Fe4AsP3
Sr
2.00 · 20.0%
Fe
4.00 · 40.0%
As
1.00 · 10.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-65.6348
eV
Raw total energy
-65.6348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
5.7671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_36_spg38

Decomposition

SrAs Fe2P Sr(FeP)2

Computed at

2024-11-08 16:22:49.456632

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: agm041027107).

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 agm041027107
data_agm041027107
_cell_length_a     6.32832
_cell_length_b     6.32832
_cell_length_c     5.44854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.99288
_cell_volume       169.59143
_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
  Sr1 Sr 0.49607 0.50393 0.00000 1.00000
  Sr2 Sr 0.99708 0.00292 0.50000 1.00000
  Fe1 Fe 0.50483 0.00134 0.74643 1.00000
  Fe2 Fe 0.99866 0.49517 0.25357 1.00000
  Fe3 Fe 0.99866 0.49517 0.74643 1.00000
  Fe4 Fe 0.50483 0.00134 0.25357 1.00000
  As1 As 0.14210 0.85790 0.00000 1.00000
  P1 P 0.65527 0.34473 0.50000 1.00000
  P2 P 0.34524 0.65476 0.50000 1.00000
  P3 P 0.84316 0.15684 0.00000 1.00000
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