KFe3(PO6)2

高熵材料 HEA

MP-ID: mp-863293 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

KFe3(PO6)2

MP-ID

mp-863293

Elements

Sites

Density

3.2121

g/cm³

Volume

476.21

Å³

Cell a

6.3798

Cell b

7.4181

Cell c

10.0623

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
11.93	7.4181	80.6	(0,1,0)
13.88	6.3798	21.2	(1,0,0)
14.84	5.9709	100.0	(0,1,1)
17.63	5.0311	37.7	(0,0,2)
18.34	4.8370	4.3	(1,1,0)
20.37	4.3595	17.1	(1,1,1)
21.34	4.1638	58.8	(0,1,2)
22.51	3.9505	3.7	(1,0,2)
25.55	3.4869	35.0	(1,1,2)
25.60	3.4802	34.0	(0,2,1)
27.82	3.2065	11.3	(1,2,0)
27.97	3.1899	5.4	(2,0,0)
29.22	3.0562	82.6	(0,1,3)
29.23	3.0552	13.8	(1,2,1)
29.93	2.9855	77.9	(0,2,2)
30.51	2.9304	45.1	(2,1,0)
31.81	2.8136	53.5	(2,1,1)
32.48	2.7563	3.4	(1,1,3)
33.13	2.7040	12.0	(1,2,2)
33.26	2.6940	39.1	(2,0,2)
35.45	2.5322	71.8	(2,1,2)
35.69	2.5156	18.0	(0,0,4)
36.10	2.4878	8.3	(0,2,3)
36.33	2.4727	6.4	(0,3,0)

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Energy Properties

Formation Energy/atom

-1.81034

eV/atom

Energy/atom

-7.18523

eV/atom

Energy above Hull

0.2185

eV/atom

Uncorrected Energy

-6.3512

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

1.5772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.0993

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8255

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaccksy aaadvelb aaadziis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863293

Reference Citation

The crystal structure and related material properties of KFe3(PO6)2 were obtained from the Materials Project database (MP-ID: mp-863293, 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_KFe3(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37976900
_cell_length_b   7.41814100
_cell_length_c   10.06227200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe3(PO6)2
_chemical_formula_sum   'K2 Fe6 P4 O24'
_cell_volume   476.20734618
_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
  K  K0  1  0.50000000  0.53196000  0.03315300  1.0
  K  K1  1  0.50000000  0.46804000  0.53315300  1.0
  Fe  Fe2  1  0.23815300  0.96209300  0.49490000  1.0
  Fe  Fe3  1  0.76184700  0.96209300  0.49490000  1.0
  Fe  Fe4  1  0.76184700  0.03790700  0.99490000  1.0
  Fe  Fe5  1  0.23815300  0.03790700  0.99490000  1.0
  Fe  Fe6  1  0.00000000  0.30145100  0.26440800  1.0
  Fe  Fe7  1  0.00000000  0.69854900  0.76440800  1.0
  P  P8  1  0.50000000  0.18175800  0.25784500  1.0
  P  P9  1  0.50000000  0.81824200  0.75784500  1.0
  P  P10  1  0.00000000  0.30895800  0.57971600  1.0
  P  P11  1  0.00000000  0.69104200  0.07971600  1.0
  O  O12  1  0.28031400  0.75368800  0.42238600  1.0
  O  O13  1  0.71968600  0.75368800  0.42238600  1.0
  O  O14  1  0.71968600  0.24631200  0.92238600  1.0
  O  O15  1  0.28031400  0.24631200  0.92238600  1.0
  O  O16  1  0.50000000  0.92870500  0.62506600  1.0
  O  O17  1  0.50000000  0.07129500  0.12506600  1.0
  O  O18  1  0.50000000  0.05825300  0.38489600  1.0
  O  O19  1  0.50000000  0.94174700  0.88489600  1.0
  O  O20  1  0.20126100  0.18845600  0.59056200  1.0
  O  O21  1  0.79873900  0.18845600  0.59056200  1.0
  O  O22  1  0.79873900  0.81154400  0.09056200  1.0
  O  O23  1  0.20126100  0.81154400  0.09056200  1.0
  O  O24  1  0.00000000  0.04576300  0.37836800  1.0
  O  O25  1  0.00000000  0.95423700  0.87836800  1.0
  O  O26  1  0.00000000  0.85507600  0.60012600  1.0
  O  O27  1  0.00000000  0.14492400  0.10012600  1.0
  O  O28  1  0.30635000  0.30425700  0.26284000  1.0
  O  O29  1  0.69365000  0.30425700  0.26284000  1.0
  O  O30  1  0.69365000  0.69574300  0.76284000  1.0
  O  O31  1  0.30635000  0.69574300  0.76284000  1.0
  O  O32  1  0.00000000  0.40615100  0.44401900  1.0
  O  O33  1  0.00000000  0.59384900  0.94401900  1.0
  O  O34  1  0.00000000  0.44937800  0.68902700  1.0
  O  O35  1  0.00000000  0.55062200  0.18902700  1.0

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