Cr2Fe3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776202 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2Fe3Sb(PO4)6

MP-ID

mp-776202

Elements

Sites

Density

3.5275

g/cm³

Volume

453.38

Å³

Cell a

8.5803

Cell b

8.5803

Cell c

8.5803

α Angle

60.66

β Angle

60.66

γ Angle

60.66

Space Group

Point Group

Crystal System

Trigonal

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
12.53	7.0641	9.3	(1,0,0)
12.70	6.9704	5.0	(1,1,1)
14.53	6.0971	6.2	(1,1,0)
20.50	4.3332	100.0	(1,0,-1)
20.71	4.2897	24.4	(2,1,1)
24.09	3.6936	2.5	(1,1,-1)
24.18	3.6801	88.7	(2,1,0)
24.36	3.6533	3.0	(2,2,1)
25.21	3.5320	10.8	(2,0,0)
25.56	3.4852	1.4	(2,2,2)
29.30	3.0485	10.4	(2,0,2)
29.30	3.0485	5.2	(2,2,0)
31.84	2.8110	14.9	(2,0,-1)
32.04	2.7931	1.6	(3,1,1)
32.25	2.7756	1.5	(3,2,2)
32.71	2.7378	1.3	(2,-1,1)
32.71	2.7378	2.6	(2,1,-1)
32.98	2.7158	73.2	(3,2,1)
35.90	2.5018	29.4	(2,-1,-1)
35.90	2.5018	14.7	(1,1,-2)
36.02	2.4933	10.2	(3,1,0)
36.40	2.4685	2.1	(3,3,2)
38.34	2.3476	1.9	(3,0,2)
41.69	2.1666	1.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-2.33600

eV/atom

Energy/atom

-7.89403

eV/atom

Energy above Hull

0.0977

eV/atom

Uncorrected Energy

-7.1370

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9438

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046200

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.3595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6897

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczktg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776202

Reference Citation

The crystal structure and related material properties of Cr2Fe3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776202, 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_Cr2Fe3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58032813
_cell_length_b   8.58032813
_cell_length_c   8.58032817
_cell_angle_alpha   60.66415662
_cell_angle_beta   60.66415662
_cell_angle_gamma   60.66416380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Fe3Sb(PO4)6
_chemical_formula_sum   'Cr2 Fe3 Sb1 P6 O24'
_cell_volume   453.37759816
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.99582200  0.99582200  0.99582200  1.0
  Cr  Cr1  1  0.50176200  0.50176200  0.50176200  1.0
  Fe  Fe2  1  0.85357900  0.85357900  0.85357900  1.0
  Fe  Fe3  1  0.64372400  0.64372400  0.64372400  1.0
  Fe  Fe4  1  0.35550000  0.35550000  0.35550000  1.0
  Sb  Sb5  1  0.14387600  0.14387600  0.14387600  1.0
  P  P6  1  0.25350800  0.54674500  0.95088800  1.0
  P  P7  1  0.74563600  0.45997000  0.04924200  1.0
  P  P8  1  0.45997000  0.04924200  0.74563600  1.0
  P  P9  1  0.04924200  0.74563600  0.45997000  1.0
  P  P10  1  0.95088800  0.25350800  0.54674500  1.0
  P  P11  1  0.54674500  0.95088800  0.25350800  1.0
  O  O12  1  0.89953300  0.68510400  0.48536800  1.0
  O  O13  1  0.68510400  0.48536800  0.89953300  1.0
  O  O14  1  0.94066200  0.08974900  0.73919100  1.0
  O  O15  1  0.48536800  0.89953300  0.68510400  1.0
  O  O16  1  0.99037500  0.18279400  0.38896400  1.0
  O  O17  1  0.75322900  0.40701900  0.55600700  1.0
  O  O18  1  0.73919100  0.94066200  0.08974900  1.0
  O  O19  1  0.55600700  0.75322900  0.40701900  1.0
  O  O20  1  0.81878300  0.60991000  0.00869500  1.0
  O  O21  1  0.40701900  0.55600700  0.75322900  1.0
  O  O22  1  0.91142900  0.25434700  0.06862200  1.0
  O  O23  1  0.60991000  0.00869500  0.81878300  1.0
  O  O24  1  0.38896400  0.99037500  0.18279400  1.0
  O  O25  1  0.08974900  0.73919100  0.94066200  1.0
  O  O26  1  0.59297500  0.43806400  0.25283000  1.0
  O  O27  1  0.18279400  0.38896400  0.99037500  1.0
  O  O28  1  0.43806400  0.25283000  0.59297500  1.0
  O  O29  1  0.25434700  0.06862200  0.91142900  1.0
  O  O30  1  0.25283000  0.59297500  0.43806400  1.0
  O  O31  1  0.00869500  0.81878300  0.60991000  1.0
  O  O32  1  0.49703400  0.10906400  0.31999500  1.0
  O  O33  1  0.06862200  0.91142900  0.25434700  1.0
  O  O34  1  0.31999500  0.49703400  0.10906400  1.0
  O  O35  1  0.10906400  0.31999500  0.49703400  1.0

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