SrFe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-1046490 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrFe(PO4)2

MP-ID

mp-1046490

Elements

Sites

Density

3.2610

g/cm³

Volume

339.55

Å³

Cell a

5.7825

Cell b

7.2326

Cell c

9.1100

α Angle

109.67

β Angle

101.83

γ Angle

99.56

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.45	6.5853	46.5	(0,1,0)
16.20	5.4727	18.6	(1,0,0)
16.74	5.2945	15.4	(1,0,-1)
18.25	4.8624	4.8	(1,-1,0)
20.25	4.3863	15.3	(0,1,1)
20.59	4.3137	5.7	(0,1,-2)
20.90	4.2504	39.8	(1,-1,1)
21.53	4.1268	11.3	(1,1,-1)
21.54	4.1258	85.9	(1,-1,-1)
21.59	4.1165	4.8	(0,0,2)
21.88	4.0619	4.1	(1,0,1)
23.10	3.8500	4.5	(1,0,-2)
23.64	3.7636	12.8	(1,1,0)
24.60	3.6192	1.6	(1,1,-2)
24.97	3.5655	9.0	(0,2,-1)
27.08	3.2927	1.1	(0,2,0)
27.43	3.2515	100.0	(0,2,-2)
27.83	3.2055	1.0	(1,-2,0)
27.92	3.1958	26.9	(1,-1,2)
28.89	3.0905	11.0	(1,-1,-2)
29.68	3.0096	14.6	(0,1,2)
29.90	2.9883	54.2	(1,1,1)
30.62	2.9193	2.3	(1,0,2)
31.42	2.8470	24.6	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.54660

eV/atom

Energy/atom

-7.59469

eV/atom

Energy above Hull

0.1124

eV/atom

Uncorrected Energy

-6.9487

eV/atom

Volume/atom

14.15

Å³

c/a Ratio

1.5754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0022

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.2367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8310

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocf aaaeaxfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046490

Reference Citation

The crystal structure and related material properties of SrFe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1046490, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SrFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78253500
_cell_length_b   7.23255411
_cell_length_c   9.11002025
_cell_angle_alpha   109.66993550
_cell_angle_beta   101.82538561
_cell_angle_gamma   99.55861723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe(PO4)2
_chemical_formula_sum   'Sr2 Fe2 P4 O16'
_cell_volume   339.54677737
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.25758700  0.79394600  0.05540000  1.0
  Sr  Sr1  1  0.74241300  0.20605400  0.94460000  1.0
  Fe  Fe2  1  0.68596300  0.83007900  0.54586500  1.0
  Fe  Fe3  1  0.31403700  0.16992100  0.45413500  1.0
  P  P4  1  0.39915400  0.41911000  0.23183300  1.0
  P  P5  1  0.60084600  0.58089000  0.76816700  1.0
  P  P6  1  0.84394300  0.02896100  0.30192500  1.0
  P  P7  1  0.15605700  0.97103900  0.69807500  1.0
  O  O8  1  0.82448800  0.56808700  0.88869700  1.0
  O  O9  1  0.61597600  0.45043200  0.16209000  1.0
  O  O10  1  0.64383500  0.78590500  0.74440800  1.0
  O  O11  1  0.94951000  0.09005300  0.70185300  1.0
  O  O12  1  0.38402400  0.54956800  0.83791000  1.0
  O  O13  1  0.99903900  0.75584300  0.57242600  1.0
  O  O14  1  0.00096100  0.24415700  0.42757400  1.0
  O  O15  1  0.27987900  0.98695600  0.86825800  1.0
  O  O16  1  0.35616500  0.21409500  0.25559200  1.0
  O  O17  1  0.72012100  0.01304400  0.13174200  1.0
  O  O18  1  0.17551200  0.43191300  0.11130300  1.0
  O  O19  1  0.43485400  0.59435200  0.39707700  1.0
  O  O20  1  0.56514600  0.40564800  0.60292300  1.0
  O  O21  1  0.63803500  0.94720700  0.37105200  1.0
  O  O22  1  0.05049000  0.90994700  0.29814700  1.0
  O  O23  1  0.36196500  0.05279300  0.62894800  1.0

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