Fe7Te(PO4)12

High-Entropy Materials HEA

MP-ID: mp-777003 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe7Te(PO4)12

MP-ID

mp-777003

Elements

Sites

Density

2.9344

g/cm³

Volume

938.34

Å³

Cell a

8.7698

Cell b

8.7786

Cell c

12.1884

α Angle

89.99

β Angle

89.86

γ Angle

89.95

Space Group

Point Group

Crystal System

Triclinic

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
7.25	12.1884	18.0	(0,0,1)
10.08	8.7786	9.2	(0,1,0)
10.09	8.7697	9.2	(1,0,0)
12.42	7.1268	6.0	(1,0,1)
12.42	7.1240	5.8	(0,1,1)
12.43	7.1227	5.0	(0,1,-1)
12.45	7.1104	5.8	(1,0,-1)
14.27	6.2071	4.1	(1,1,0)
14.28	6.2015	3.9	(1,-1,0)
14.53	6.0942	23.6	(0,0,2)
16.01	5.5353	32.2	(1,1,1)
16.03	5.5307	30.6	(1,-1,1)
16.04	5.5270	12.3	(1,1,-1)
16.05	5.5237	12.4	(1,-1,-1)
17.70	5.0102	2.4	(1,0,2)
17.72	5.0066	2.2	(0,1,2)
17.72	5.0057	2.6	(0,1,-2)
17.74	4.9988	2.5	(1,0,-2)
20.23	4.3893	67.2	(0,2,0)
20.25	4.3849	100.0	(2,0,0)
20.40	4.3527	91.4	(1,1,2)
20.42	4.3501	89.3	(1,-1,2)
20.44	4.3446	88.9	(1,1,-2)
20.45	4.3433	86.6	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-2.10634

eV/atom

Energy/atom

-7.47282

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-6.7557

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.3898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.0706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8481

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0508

J/mol·K

Ω Parameter

0.7258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6357

smaller = more stable mixing

VEC

4.588

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.834

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebdet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777003

Reference Citation

The crystal structure and related material properties of Fe7Te(PO4)12 were obtained from the Materials Project database (MP-ID: mp-777003, 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_Fe7Te(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76975400
_cell_length_b   8.77863961
_cell_length_c   12.18839214
_cell_angle_alpha   89.98847906
_cell_angle_beta   89.86093938
_cell_angle_gamma   89.94804725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Te(PO4)12
_chemical_formula_sum   'Fe7 Te1 P12 O48'
_cell_volume   938.33860319
_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  0.03734100  0.25086100  0.61921400  1.0
  Fe  Fe1  1  0.46528400  0.24912100  0.38288200  1.0
  Fe  Fe2  1  0.96380500  0.24928200  0.11960100  1.0
  Fe  Fe3  1  0.53521500  0.24833100  0.87860900  1.0
  Fe  Fe4  1  0.46331200  0.75206100  0.11752100  1.0
  Fe  Fe5  1  0.03777500  0.75219700  0.87880900  1.0
  Fe  Fe6  1  0.96613300  0.74921300  0.38096400  1.0
  Te  Te7  1  0.53482700  0.75010700  0.61618000  1.0
  P  P8  1  0.75212600  0.03614100  0.49957900  1.0
  P  P9  1  0.25013000  0.46465400  0.99993600  1.0
  P  P10  1  0.74953700  0.53569500  0.00069200  1.0
  P  P11  1  0.25145500  0.96254200  0.49933400  1.0
  P  P12  1  0.60565300  0.10714400  0.14466500  1.0
  P  P13  1  0.89473300  0.10807100  0.85461600  1.0
  P  P14  1  0.39591800  0.39420200  0.64407400  1.0
  P  P15  1  0.10694200  0.39260800  0.35570600  1.0
  P  P16  1  0.89057600  0.60609900  0.64351100  1.0
  P  P17  1  0.60739500  0.60735100  0.35150400  1.0
  P  P18  1  0.39222900  0.89262200  0.85255900  1.0
  P  P19  1  0.10636900  0.89236500  0.14413800  1.0
  O  O20  1  0.36127500  0.05505300  0.42944600  1.0
  O  O21  1  0.15327100  0.06199800  0.57536100  1.0
  O  O22  1  0.09406500  0.06767100  0.15092700  1.0
  O  O23  1  0.40919500  0.06592400  0.84344700  1.0
  O  O24  1  0.84712100  0.13320900  0.57804000  1.0
  O  O25  1  0.65582300  0.14152800  0.42886200  1.0
  O  O26  1  0.56029000  0.16573700  0.03056200  1.0
  O  O27  1  0.93865300  0.16483200  0.96937100  1.0
  O  O28  1  0.77182700  0.15202400  0.17036800  1.0
  O  O29  1  0.72864400  0.15331300  0.83008500  1.0
  O  O30  1  0.49580800  0.17474000  0.23018600  1.0
  O  O31  1  0.00579600  0.17935700  0.77145900  1.0
  O  O32  1  0.99722000  0.32116200  0.27202800  1.0
  O  O33  1  0.50736900  0.32957100  0.72830800  1.0
  O  O34  1  0.22912900  0.35633100  0.66851500  1.0
  O  O35  1  0.27211000  0.34458900  0.33165400  1.0
  O  O36  1  0.44385800  0.34493200  0.52933400  1.0
  O  O37  1  0.05954900  0.33786000  0.47033400  1.0
  O  O38  1  0.15342500  0.36076800  0.07409400  1.0
  O  O39  1  0.34738900  0.36164900  0.92629200  1.0
  O  O40  1  0.89898100  0.43154800  0.65272500  1.0
  O  O41  1  0.59263800  0.43307800  0.34515300  1.0
  O  O42  1  0.85137800  0.43714200  0.07546000  1.0
  O  O43  1  0.65015100  0.43712700  0.92517500  1.0
  O  O44  1  0.34953600  0.56432400  0.07529200  1.0
  O  O45  1  0.14888300  0.56304000  0.92462300  1.0
  O  O46  1  0.40351200  0.57743600  0.65466300  1.0
  O  O47  1  0.09428100  0.56714100  0.34626500  1.0
  O  O48  1  0.65200400  0.63706400  0.07569600  1.0
  O  O49  1  0.84717000  0.64050700  0.92745700  1.0
  O  O50  1  0.92564800  0.66403700  0.52925900  1.0
  O  O51  1  0.56112300  0.65771300  0.47286800  1.0
  O  O52  1  0.77205000  0.65381000  0.32825100  1.0
  O  O53  1  0.71770200  0.65114700  0.67573800  1.0
  O  O54  1  0.49264400  0.68384900  0.27400700  1.0
  O  O55  1  0.99604900  0.67815500  0.72803000  1.0
  O  O56  1  0.99593600  0.82320700  0.22835800  1.0
  O  O57  1  0.51319100  0.81848700  0.76779500  1.0
  O  O58  1  0.27272100  0.84881700  0.16997900  1.0
  O  O59  1  0.23020800  0.84470900  0.82282800  1.0
  O  O60  1  0.44235600  0.83261200  0.96420700  1.0
  O  O61  1  0.06326700  0.83627500  0.02924300  1.0
  O  O62  1  0.34343700  0.85402300  0.58233000  1.0
  O  O63  1  0.15555800  0.85638100  0.42828300  1.0
  O  O64  1  0.90720300  0.93328000  0.84832300  1.0
  O  O65  1  0.59504300  0.93115700  0.14902500  1.0
  O  O66  1  0.84605900  0.93190800  0.42644400  1.0
  O  O67  1  0.64269800  0.93911500  0.57975400  1.0

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