Fe3(PO4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31829 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Fe3(PO4)4

MP-ID

mp-31829

Elements

Sites

Density

2.7264

g/cm³

Volume

666.83

Å³

Cell a

6.3740

Cell b

10.0729

Cell c

10.9559

α Angle

91.91

β Angle

90.00

γ Angle

71.55

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
9.26	9.5490	100.0	(0,1,0)
14.65	6.0465	18.1	(1,1,0)
14.65	6.0458	18.1	(1,0,0)
16.19	5.4746	4.9	(0,0,2)
16.67	5.3180	16.3	(1,1,-1)
16.67	5.3177	16.2	(1,0,1)
16.83	5.2684	16.4	(1,1,1)
16.83	5.2678	16.4	(1,0,-1)
18.40	4.8230	12.9	(0,1,-2)
18.58	4.7745	3.0	(0,2,0)
18.97	4.6791	14.4	(0,1,2)
19.71	4.5047	1.3	(1,2,0)
19.71	4.5039	1.3	(1,-1,0)
24.30	3.6625	5.2	(0,2,-2)
25.18	3.5373	8.0	(0,2,2)
27.22	3.2766	6.9	(1,3,0)
27.22	3.2761	6.9	(1,-2,0)
28.00	3.1870	3.2	(2,1,0)
28.19	3.1653	3.4	(1,3,-1)
28.20	3.1649	3.4	(1,-2,1)
28.42	3.1401	6.6	(1,0,3)
28.42	3.1400	6.6	(1,1,-3)
28.67	3.1134	1.5	(1,3,1)
28.68	3.1130	1.5	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-2.09743

eV/atom

Energy/atom

-7.58610

eV/atom

Energy above Hull

0.1368

eV/atom

Uncorrected Energy

-6.8139

eV/atom

Volume/atom

14.50

Å³

c/a Ratio

1.7188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047990

μB/Å³

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

Score

0.526

Family

Interstitial Alloy

Matrix Element

O · 0.696

Related Tasks

Related computation task IDs (2)

aaadrxbj aaaedsay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31829

Reference Citation

The crystal structure and related material properties of Fe3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-31829, 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…

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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   6.37400909
_cell_length_b   10.07284893
_cell_length_c   10.95585321
_cell_angle_alpha   91.90678085
_cell_angle_beta   89.99773522
_cell_angle_gamma   71.54502746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(PO4)4
_chemical_formula_sum   'Fe6 P8 O32'
_cell_volume   666.82870624
_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  0.37093900  0.30122700  0.24945000  1.0
  Fe  Fe1  1  0.62906100  0.69877300  0.75055000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.32790600  0.30128500  0.74945000  1.0
  Fe  Fe4  1  0.67209400  0.69871600  0.25055000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.50000000  1.0
  P  P6  1  0.42381700  0.82971500  0.00813900  1.0
  P  P7  1  0.18160500  0.59717900  0.75538000  1.0
  P  P8  1  0.25358700  0.17027600  0.49184600  1.0
  P  P9  1  0.77872300  0.40292400  0.74459600  1.0
  P  P10  1  0.74641300  0.82972400  0.50815400  1.0
  P  P11  1  0.81839500  0.40282100  0.24462000  1.0
  P  P12  1  0.22127700  0.59707600  0.25540400  1.0
  P  P13  1  0.57618300  0.17028500  0.99186100  1.0
  O  O14  1  0.19096000  0.03593200  0.46409400  1.0
  O  O15  1  0.62962100  0.31341900  0.72080500  1.0
  O  O16  1  0.76195900  0.51048800  0.63870200  1.0
  O  O17  1  0.22662300  0.96407400  0.03616200  1.0
  O  O18  1  0.41392700  0.17437900  0.88645400  1.0
  O  O19  1  0.67341400  0.31227700  0.26862500  1.0
  O  O20  1  0.34625600  0.69908500  0.00827000  1.0
  O  O21  1  0.23804100  0.48951200  0.36129800  1.0
  O  O22  1  0.72772700  0.51034500  0.13862100  1.0
  O  O23  1  0.98553000  0.68779400  0.23138500  1.0
  O  O24  1  0.77337700  0.03592500  0.96383800  1.0
  O  O25  1  0.20531900  0.48473800  0.64529800  1.0
  O  O26  1  0.05720300  0.31323500  0.22092500  1.0
  O  O27  1  0.80904000  0.96406800  0.53590600  1.0
  O  O28  1  0.37037900  0.68658100  0.27919500  1.0
  O  O29  1  0.58607300  0.82562100  0.11354600  1.0
  O  O30  1  0.63189400  0.84112900  0.38397000  1.0
  O  O31  1  0.79468100  0.51526200  0.35470200  1.0
  O  O32  1  0.41183800  0.17445400  0.38652900  1.0
  O  O33  1  0.47311500  0.15893100  0.11598900  1.0
  O  O34  1  0.69001400  0.51530200  0.85473000  1.0
  O  O35  1  0.94279700  0.68676500  0.77907500  1.0
  O  O36  1  0.52688500  0.84106900  0.88401100  1.0
  O  O37  1  0.36810600  0.15887100  0.61603000  1.0
  O  O38  1  0.01447000  0.31220600  0.76861500  1.0
  O  O39  1  0.95470800  0.69894500  0.50821800  1.0
  O  O40  1  0.58816200  0.82554600  0.61347100  1.0
  O  O41  1  0.65374400  0.30091500  0.99173000  1.0
  O  O42  1  0.32658600  0.68772300  0.73137500  1.0
  O  O43  1  0.30998600  0.48469800  0.14527000  1.0
  O  O44  1  0.04529200  0.30105500  0.49178200  1.0
  O  O45  1  0.27227300  0.48965500  0.86137900  1.0

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