Sr3Pr(FeP)8

Alexandria ALEX

Alex-ID: agm021007536 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Sr3Pr(FeP)8

Alex-ID

agm021007536

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

325.67

Å³

Cell a

3.8168

Cell b

3.8168

Cell c

22.3548

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3Pr(FeP)8

3.00 · 15.0%

1.00 · 5.0%

8.00 · 40.0%

Energy & Stability

Energy above hull

0.0035

eV/atom

Formation energy

-0.8544

eV/atom

Corrected total energy

-137.9205

Raw total energy

-137.9205

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.4991

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Sr(FeP)2 Pr(FeP)2

Computed at

2024-09-25 02:21:21.644116

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: agm021007536).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021007536
data_agm021007536
_cell_length_a     3.81681
_cell_length_b     3.81681
_cell_length_c     22.35483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.66592
_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 0.00000 0.00000 0.24596 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.75404 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.11844 1.00000
  Fe2 Fe 0.00000 0.50000 0.37269 1.00000
  Fe3 Fe 0.50000 0.00000 0.62731 1.00000
  Fe4 Fe 0.00000 0.50000 0.88156 1.00000
  Fe5 Fe 0.00000 0.50000 0.11844 1.00000
  Fe6 Fe 0.50000 0.00000 0.37269 1.00000
  Fe7 Fe 0.00000 0.50000 0.62731 1.00000
  Fe8 Fe 0.50000 0.00000 0.88156 1.00000
  P1 P 0.00000 0.00000 0.07040 1.00000
  P2 P 0.50000 0.50000 0.32385 1.00000
  P3 P 0.00000 0.00000 0.57844 1.00000
  P4 P 0.50000 0.50000 0.83187 1.00000
  P5 P 0.50000 0.50000 0.16813 1.00000
  P6 P 0.00000 0.00000 0.42156 1.00000
  P7 P 0.50000 0.50000 0.67615 1.00000
  P8 P 0.00000 0.00000 0.92960 1.00000

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