SrZnFe(PO4)2

Alexandria ALEX

Alex-ID: agm005262872 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrZnFe(PO4)2

Alex-ID

agm005262872

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

325.00

Å³

Cell a

5.5346

Cell b

6.9426

Cell c

9.4980

α angle

107.63

β angle

105.55

γ angle

98.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrZnFe(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0182

eV/atom

Formation energy

-2.6955

eV/atom

Corrected total energy

-193.9144

Raw total energy

-177.2117

Electronic Structure

Indirect band gap

3.2706

Direct band gap

3.3583

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

SrFe2(PO4)2 SrZn2(PO4)2

Computed at

2023-05-10 20:38:36.430403

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: agm005262872).

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 agm005262872
data_agm005262872
_cell_length_a     5.53456
_cell_length_b     6.94260
_cell_length_c     9.49804
_cell_angle_alpha  107.63355
_cell_angle_beta   105.54951
_cell_angle_gamma  98.17755
_cell_volume       325.00192
_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 0.80287 0.25067 0.04858 1.00000
  Sr2 Sr 0.19713 0.74933 0.95142 1.00000
  Zn1 Zn 0.64757 0.26133 0.64190 1.00000
  Zn2 Zn 0.35243 0.73867 0.35810 1.00000
  Fe1 Fe 0.92755 0.71489 0.55644 1.00000
  Fe2 Fe 0.07245 0.28511 0.44356 1.00000
  P1 P 0.83556 0.80794 0.22718 1.00000
  P2 P 0.16444 0.19206 0.77282 1.00000
  P3 P 0.45992 0.27733 0.30012 1.00000
  P4 P 0.54008 0.72267 0.69988 1.00000
  O1 O 0.10393 0.34752 0.90514 1.00000
  O2 O 0.54606 0.74198 0.21318 1.00000
  O3 O 0.09992 0.96725 0.77011 1.00000
  O4 O 0.73902 0.57979 0.69434 1.00000
  O5 O 0.45394 0.25802 0.78682 1.00000
  O6 O 0.57611 0.83617 0.58292 1.00000
  O7 O 0.42389 0.16383 0.41708 1.00000
  O8 O 0.60348 0.87041 0.86735 1.00000
  O9 O 0.90008 0.03275 0.22989 1.00000
  O10 O 0.39652 0.12959 0.13265 1.00000
  O11 O 0.89607 0.65248 0.09486 1.00000
  O12 O 0.02068 0.80170 0.38527 1.00000
  O13 O 0.97932 0.19830 0.61473 1.00000
  O14 O 0.74346 0.41385 0.36372 1.00000
  O15 O 0.26098 0.42021 0.30566 1.00000
  O16 O 0.25654 0.58615 0.63628 1.00000

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