FeCu3(PO4)4

高熵材料 HEA

MP-ID: mp-775297 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

FeCu3(PO4)4

MP-ID

mp-775297

Elements

Sites

Density

3.4229

g/cm³

Volume

303.87

Å³

Cell a

6.0118

Cell b

5.0874

Cell c

9.9418

α Angle

87.96

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
17.44	5.0842	3.1	(0,1,0)
17.86	4.9678	74.2	(0,0,2)
19.33	4.5927	100.0	(0,1,1)
19.90	4.4622	52.4	(0,1,-1)
22.91	3.8821	15.9	(1,1,0)
23.23	3.8295	1.8	(1,0,2)
24.39	3.6496	16.1	(1,1,1)
24.61	3.6180	33.9	(0,1,2)
24.85	3.5830	33.8	(1,1,-1)
25.51	3.4917	19.6	(0,1,-2)
28.80	3.0999	30.4	(1,1,2)
29.59	3.0194	28.0	(1,1,-2)
29.72	3.0059	88.3	(2,0,0)
31.72	2.8213	22.7	(0,1,3)
32.79	2.7310	14.0	(0,1,-3)
34.67	2.5875	1.0	(2,1,0)
34.89	2.5718	3.8	(2,0,2)
35.14	2.5540	13.3	(1,1,3)
35.31	2.5421	1.9	(0,2,0)
35.70	2.5151	31.8	(2,1,1)
36.03	2.4930	15.2	(2,1,-1)
36.12	2.4865	26.7	(1,1,-3)
36.16	2.4840	25.6	(0,2,1)
36.16	2.4839	5.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.97481

eV/atom

Energy/atom

-7.04134

eV/atom

Energy above Hull

0.0323

eV/atom

Uncorrected Energy

-6.4893

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.6537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016460

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

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

1.3513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6678

smaller = more stable mixing

VEC

5.208

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.979

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjpi aaadzehw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775297

Reference Citation

The crystal structure and related material properties of FeCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775297, 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_FeCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01179600
_cell_length_b   5.08736500
_cell_length_c   9.94181544
_cell_angle_alpha   87.96332015
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3(PO4)4
_chemical_formula_sum   'Fe1 Cu3 P4 O16'
_cell_volume   303.87039509
_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
  Fe  Fe0  1  0.00000000  0.05313000  0.71321400  1.0
  Cu  Cu1  1  0.50000000  0.88296600  0.30710100  1.0
  Cu  Cu2  1  0.50000000  0.64004800  0.80551400  1.0
  Cu  Cu3  1  0.00000000  0.37289400  0.19239800  1.0
  P  P4  1  0.00000000  0.91720600  0.39469100  1.0
  P  P5  1  0.00000000  0.57057600  0.89566900  1.0
  P  P6  1  0.50000000  0.44106100  0.10835500  1.0
  P  P7  1  0.50000000  0.08128000  0.60304800  1.0
  O  O8  1  0.00000000  0.86256600  0.54733300  1.0
  O  O9  1  0.20108600  0.77550600  0.32901800  1.0
  O  O10  1  0.79891400  0.77550600  0.32901800  1.0
  O  O11  1  0.50000000  0.77710900  0.63069800  1.0
  O  O12  1  0.50000000  0.73889700  0.13407200  1.0
  O  O13  1  0.19296700  0.73582400  0.82451000  1.0
  O  O14  1  0.80703300  0.73582400  0.82451000  1.0
  O  O15  1  0.00000000  0.61579900  0.04857900  1.0
  O  O16  1  0.50000000  0.40805600  0.95343200  1.0
  O  O17  1  0.69812800  0.28593600  0.17396700  1.0
  O  O18  1  0.30187200  0.28593600  0.17396700  1.0
  O  O19  1  0.00000000  0.27966800  0.86855800  1.0
  O  O20  1  0.00000000  0.21893000  0.36700500  1.0
  O  O21  1  0.70690700  0.21306400  0.66441100  1.0
  O  O22  1  0.29309300  0.21306400  0.66441100  1.0
  O  O23  1  0.50000000  0.11915600  0.44651700  1.0

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