Basic Information
Formula
Fe3(PO4)4
MP-ID
mp-31896
Elements
3
Sites
46
Density
2.9124
g/cm³
Volume
624.25
ų
Cell a
7.7372
Å
Cell b
7.7535
Å
Cell c
10.4336
Å
α Angle
90.00
°
β Angle
94.18
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
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 |
|---|---|---|---|
| 8.50 | 10.4059 | 9.0 | (0,0,1) |
| 11.47 | 7.7165 | 5.3 | (1,0,0) |
| 13.78 | 6.4266 | 2.1 | (1,0,-1) |
| 14.25 | 6.2174 | 15.1 | (0,1,1) |
| 14.78 | 5.9927 | 12.6 | (1,0,1) |
| 16.21 | 5.4694 | 100.0 | (1,1,0) |
| 17.04 | 5.2029 | 5.6 | (0,0,2) |
| 17.93 | 4.9479 | 14.3 | (1,1,-1) |
| 19.87 | 4.4676 | 20.3 | (1,0,-2) |
| 20.56 | 4.3204 | 5.6 | (0,1,2) |
| 21.28 | 4.1751 | 50.3 | (1,0,2) |
| 22.94 | 3.8767 | 7.1 | (0,2,0) |
| 22.98 | 3.8710 | 71.0 | (1,1,-2) |
| 24.01 | 3.7068 | 4.5 | (2,0,-1) |
| 24.21 | 3.6760 | 48.3 | (1,1,2) |
| 24.50 | 3.6328 | 8.7 | (0,2,1) |
| 25.68 | 3.4686 | 4.4 | (0,0,3) |
| 25.72 | 3.4641 | 8.5 | (1,2,0) |
| 25.79 | 3.4542 | 70.5 | (2,1,0) |
| 26.66 | 3.3443 | 2.9 | (2,1,-1) |
| 26.86 | 3.3195 | 4.1 | (1,2,-1) |
| 27.40 | 3.2550 | 13.7 | (1,2,1) |
| 27.74 | 3.2161 | 2.1 | (2,1,1) |
| 28.18 | 3.1662 | 1.6 | (0,1,3) |
Energy Properties
Formation Energy/atom
-2.09440
eV/atom
Energy/atom
-7.58307
eV/atom
Energy above Hull
0.1398
eV/atom
Uncorrected Energy
-6.8109
eV/atom
Volume/atom
13.57
ų
c/a Ratio
1.3485
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
28.0120
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.044870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.696
Element Family
N/A
Solute Fraction
0.304
Interstitial Fraction
0.174
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.524
Family
Interstitial Alloy
Matrix Element
O · 0.696
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31896
Reference Citation
The crystal structure and related material properties of Fe3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-31896, 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_Fe3(PO4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73714504
_cell_length_b 7.75348700
_cell_length_c 10.43362949
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.18226493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3(PO4)4
_chemical_formula_sum 'Fe6 P8 O32'
_cell_volume 624.24516271
_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
Fe Fe0 1 0.90699100 0.63549800 0.70736200 1.0
Fe Fe1 1 0.49212000 0.53264300 0.99937600 1.0
Fe Fe2 1 0.49313200 0.48642000 0.50639700 1.0
Fe Fe3 1 0.00788000 0.03264300 0.75062400 1.0
Fe Fe4 1 0.00686800 0.98642000 0.24360300 1.0
Fe Fe5 1 0.59300900 0.13549800 0.04263800 1.0
P P6 1 0.31808300 0.69336000 0.23835200 1.0
P P7 1 0.79328900 0.80970400 0.48651900 1.0
P P8 1 0.30270500 0.70276500 0.72429300 1.0
P P9 1 0.19729500 0.20276500 0.02570700 1.0
P P10 1 0.68022500 0.29518000 0.76545700 1.0
P P11 1 0.70671100 0.30970400 0.26348100 1.0
P P12 1 0.81977500 0.79518000 0.98454300 1.0
P P13 1 0.18191700 0.19336000 0.51164800 1.0
O O14 1 0.76733900 0.12063600 0.74875700 1.0
O O15 1 0.25959900 0.39447300 0.01623600 1.0
O O16 1 0.81717000 0.43914500 0.77662800 1.0
O O17 1 0.08473300 0.21289600 0.63396800 1.0
O O18 1 0.27090300 0.35887400 0.47117300 1.0
O O19 1 0.75486500 0.12443500 0.21564300 1.0
O O20 1 0.08901400 0.18031200 0.14203800 1.0
O O21 1 0.86204400 0.43032900 0.29351400 1.0
O O22 1 0.57899800 0.36318400 0.14686500 1.0
O O23 1 0.41098600 0.68031200 0.60796200 1.0
O O24 1 0.63795600 0.93032900 0.45648600 1.0
O O25 1 0.32774200 0.05351000 0.54299800 1.0
O O26 1 0.44158200 0.62264500 0.34708900 1.0
O O27 1 0.91236800 0.79942600 0.85364900 1.0
O O28 1 0.87624900 0.81403400 0.35733300 1.0
O O29 1 0.05841800 0.12264500 0.40291100 1.0
O O30 1 0.58763200 0.29942600 0.89635100 1.0
O O31 1 0.92100200 0.86318400 0.60313500 1.0
O O32 1 0.22909700 0.85887400 0.27882700 1.0
O O33 1 0.73266100 0.62063600 0.00124300 1.0
O O34 1 0.41301700 0.65519000 0.84747900 1.0
O O35 1 0.95570100 0.83472600 0.09527100 1.0
O O36 1 0.17225800 0.55351000 0.20700200 1.0
O O37 1 0.08698300 0.15519000 0.90252100 1.0
O O38 1 0.68283000 0.93914500 0.97337200 1.0
O O39 1 0.35737500 0.08206700 0.04199200 1.0
O O40 1 0.74513500 0.62443500 0.53435700 1.0
O O41 1 0.41526700 0.71289600 0.11603200 1.0
O O42 1 0.14262500 0.58206700 0.70800800 1.0
O O43 1 0.54429900 0.33472600 0.65472900 1.0
O O44 1 0.24040100 0.89447300 0.73376400 1.0
O O45 1 0.62375100 0.31403400 0.39266700 1.0
