NaFe3P3O13
High-Entropy Materials HEAMP-ID: mp-1040459 · Space group: P2_1/m (#11)
Basic Information
Formula
NaFe3P3O13
MP-ID
mp-1040459
Elements
4
Sites
40
Density
3.2636
g/cm³
Volume
500.10
ų
Cell a
6.3886
Å
Cell b
7.6269
Å
Cell c
10.4026
Å
α Angle
80.62
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.62 | 10.2636 | 29.8 | (0,0,1) |
| 11.76 | 7.5250 | 1.5 | (0,1,0) |
| 13.41 | 6.6033 | 15.2 | (0,1,1) |
| 15.70 | 5.6459 | 2.6 | (0,1,-1) |
| 16.34 | 5.4237 | 42.8 | (1,0,1) |
| 17.28 | 5.1318 | 17.2 | (0,0,2) |
| 18.22 | 4.8702 | 13.7 | (1,1,0) |
| 19.28 | 4.6032 | 100.0 | (0,1,2) |
| 19.33 | 4.5915 | 9.1 | (1,1,1) |
| 21.00 | 4.2306 | 6.4 | (1,1,-1) |
| 22.51 | 3.9507 | 38.3 | (0,1,-2) |
| 23.65 | 3.7625 | 51.0 | (0,2,0) |
| 23.83 | 3.7347 | 23.0 | (0,2,1) |
| 23.83 | 3.7347 | 8.1 | (1,1,2) |
| 26.05 | 3.4212 | 18.7 | (0,0,3) |
| 26.53 | 3.3601 | 52.9 | (0,2,-1) |
| 26.53 | 3.3601 | 5.6 | (1,1,-2) |
| 26.81 | 3.3252 | 5.8 | (0,1,3) |
| 27.01 | 3.3017 | 3.5 | (0,2,2) |
| 27.51 | 3.2420 | 12.8 | (1,2,0) |
| 27.93 | 3.1943 | 70.6 | (2,0,0) |
| 29.28 | 3.0500 | 23.1 | (2,0,1) |
| 29.62 | 3.0160 | 40.2 | (1,0,3) |
| 30.30 | 2.9496 | 7.3 | (1,1,3) |
Energy Properties
Formation Energy/atom
-2.26118
eV/atom
Energy/atom
-7.62727
eV/atom
Energy above Hull
0.0421
eV/atom
Uncorrected Energy
-6.8423
eV/atom
Volume/atom
12.50
ų
c/a Ratio
1.6283
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
29.6032
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.059190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.650
Element Family
Metalloid-Nonmetal
Solute Fraction
0.350
Interstitial Fraction
0.150
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9989
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3051
J/mol·K
Ω Parameter
0.4917
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.418%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7942
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.307
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1040459
Reference Citation
The crystal structure and related material properties of NaFe3P3O13 were obtained from the Materials Project database (MP-ID: mp-1040459, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NaFe3P3O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38859300
_cell_length_b 7.62693100
_cell_length_c 10.40258837
_cell_angle_alpha 80.62336188
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFe3P3O13
_chemical_formula_sum 'Na2 Fe6 P6 O26'
_cell_volume 500.09738945
_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
Na Na0 1 0.75000000 0.33999900 0.18893000 1.0
Na Na1 1 0.25000000 0.66000100 0.81107000 1.0
Fe Fe2 1 0.25000000 0.64175000 0.19636800 1.0
Fe Fe3 1 0.75000000 0.35825000 0.80363200 1.0
Fe Fe4 1 0.25000000 0.21387100 0.43950100 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.75000000 0.78612900 0.56049900 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
P P8 1 0.25000000 0.78171100 0.48481900 1.0
P P9 1 0.75000000 0.21828900 0.51518100 1.0
P P10 1 0.25000000 0.25713500 0.76271100 1.0
P P11 1 0.75000000 0.74286500 0.23728900 1.0
P P12 1 0.75000000 0.68895500 0.88510800 1.0
P P13 1 0.25000000 0.31104500 0.11489200 1.0
O O14 1 0.75000000 0.64948900 0.74173700 1.0
O O15 1 0.55709000 0.25216300 0.42489400 1.0
O O16 1 0.25000000 0.20421000 0.62706100 1.0
O O17 1 0.54987600 0.79283800 0.90917600 1.0
O O18 1 0.75000000 0.35030200 0.61242400 1.0
O O19 1 0.75000000 0.12164000 0.90797200 1.0
O O20 1 0.25000000 0.64969800 0.38757600 1.0
O O21 1 0.04987600 0.20716200 0.09082400 1.0
O O22 1 0.25000000 0.97444600 0.40913200 1.0
O O23 1 0.75000000 0.02555400 0.59086800 1.0
O O24 1 0.05902700 0.37048800 0.78675300 1.0
O O25 1 0.25000000 0.87836000 0.09202800 1.0
O O26 1 0.55902700 0.62951200 0.21324700 1.0
O O27 1 0.75000000 0.49633300 0.95995100 1.0
O O28 1 0.75000000 0.79579000 0.37293900 1.0
O O29 1 0.45012400 0.20716200 0.09082400 1.0
O O30 1 0.94291000 0.25216300 0.42489400 1.0
O O31 1 0.44291000 0.74783700 0.57510600 1.0
O O32 1 0.44097300 0.37048800 0.78675300 1.0
O O33 1 0.25000000 0.35051100 0.25826300 1.0
O O34 1 0.75000000 0.91738400 0.13173100 1.0
O O35 1 0.25000000 0.08261600 0.86826900 1.0
O O36 1 0.94097300 0.62951200 0.21324700 1.0
O O37 1 0.95012400 0.79283800 0.90917600 1.0
O O38 1 0.05709000 0.74783700 0.57510600 1.0
O O39 1 0.25000000 0.50366700 0.04004900 1.0
