Al2P2O11F

High-Entropy Materials HEA

MP-ID: mp-653569 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

Al2P2O11F

MP-ID

mp-653569

Elements

Sites

Density

2.2669

g/cm³

Volume

910.96

Å³

Cell a

9.5061

Cell b

9.6934

Cell c

9.8861

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

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
12.79	6.9214	57.6	(0,1,1)
13.04	6.7871	100.0	(1,1,0)
15.84	5.5954	43.1	(1,1,1)
17.95	4.9430	23.1	(0,0,2)
18.67	4.7530	21.0	(2,0,0)
20.17	4.4036	3.9	(0,1,2)
20.25	4.3856	34.8	(1,0,2)
20.41	4.3519	2.6	(0,2,1)
20.57	4.3179	10.9	(1,2,0)
20.74	4.2837	13.4	(2,0,1)
20.81	4.2676	1.2	(2,1,0)
22.25	3.9957	2.0	(1,1,2)
22.47	3.9569	13.5	(1,2,1)
22.69	3.9181	2.3	(2,1,1)
25.74	3.4607	3.7	(0,2,2)
26.26	3.3935	4.2	(2,2,0)
27.43	3.2519	32.8	(1,2,2)
27.61	3.2303	16.7	(2,1,2)
27.79	3.2097	6.8	(2,2,1)
28.61	3.1200	13.4	(0,1,3)
29.07	3.0713	3.7	(0,3,1)
29.19	3.0592	9.6	(1,3,0)
29.60	3.0175	1.6	(3,0,1)
29.66	3.0119	10.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.97832

eV/atom

Energy/atom

-6.64484

eV/atom

Energy above Hull

0.4878

eV/atom

Uncorrected Energy

-6.1437

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.0400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.688

Element Family

Metalloid-Nonmetal

Solute Fraction

0.313

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9045

J/mol·K

Ω Parameter

0.8416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7133

smaller = more stable mixing

VEC

4.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbbqp aaaecwcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653569

Reference Citation

The crystal structure and related material properties of Al2P2O11F were obtained from the Materials Project database (MP-ID: mp-653569, 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_Al2P2O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50604600
_cell_length_b   9.69339300
_cell_length_c   9.88608800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2P2O11F
_chemical_formula_sum   'Al8 P8 O44 F4'
_cell_volume   910.96188064
_cell_formula_units_Z   4
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
  Al  Al0  1  0.10087900  0.24311400  0.63787400  1.0
  Al  Al1  1  0.35354400  0.96407600  0.67674800  1.0
  Al  Al2  1  0.85354400  0.53592400  0.32325200  1.0
  Al  Al3  1  0.39912100  0.75688600  0.13787400  1.0
  Al  Al4  1  0.64645600  0.46407600  0.82325200  1.0
  Al  Al5  1  0.89912100  0.74311400  0.86212600  1.0
  Al  Al6  1  0.14645600  0.03592400  0.17674800  1.0
  Al  Al7  1  0.60087900  0.25688600  0.36212600  1.0
  P  P8  1  0.42104100  0.98245200  0.36050800  1.0
  P  P9  1  0.07740700  0.70868600  0.14107500  1.0
  P  P10  1  0.07895900  0.01754800  0.86050800  1.0
  P  P11  1  0.42259300  0.29131400  0.64107500  1.0
  P  P12  1  0.92104100  0.51754800  0.63949200  1.0
  P  P13  1  0.57895900  0.48245200  0.13949200  1.0
  P  P14  1  0.92259300  0.20868600  0.35892500  1.0
  P  P15  1  0.57740700  0.79131400  0.85892500  1.0
  O  O16  1  0.51697900  0.09516700  0.30316300  1.0
  O  O17  1  0.02620700  0.83646100  0.49252800  1.0
  O  O18  1  0.19628300  0.06949800  0.59878700  1.0
  O  O19  1  0.73517600  0.52105800  0.16390600  1.0
  O  O20  1  0.47379300  0.16353900  0.99252800  1.0
  O  O21  1  0.50945000  0.78073200  0.99586700  1.0
  O  O22  1  0.49055000  0.28073200  0.50413300  1.0
  O  O23  1  0.52620700  0.66353900  0.50747200  1.0
  O  O24  1  0.97379300  0.33646100  0.00747200  1.0
  O  O25  1  0.57291300  0.64801500  0.78349500  1.0
  O  O26  1  0.76019700  0.91331300  0.18611900  1.0
  O  O27  1  0.26482400  0.02105800  0.33609400  1.0
  O  O28  1  0.80371700  0.56949800  0.90121300  1.0
  O  O29  1  0.69628300  0.43050200  0.40121300  1.0
  O  O30  1  0.94835200  0.53304800  0.48491100  1.0
  O  O31  1  0.00600500  0.59689800  0.22477300  1.0
  O  O32  1  0.99055000  0.21926800  0.49586700  1.0
  O  O33  1  0.73980300  0.08668700  0.68611900  1.0
  O  O34  1  0.44835200  0.96695200  0.51508900  1.0
  O  O35  1  0.45436700  0.84376000  0.28959800  1.0
  O  O36  1  0.99399500  0.09689800  0.27522700  1.0
  O  O37  1  0.98302100  0.90483300  0.80316300  1.0
  O  O38  1  0.00945000  0.71926800  0.00413300  1.0
  O  O39  1  0.30371700  0.93050200  0.09878700  1.0
  O  O40  1  0.05164800  0.03304800  0.01508900  1.0
  O  O41  1  0.07291300  0.85198500  0.21650500  1.0
  O  O42  1  0.55164800  0.46695200  0.98491100  1.0
  O  O43  1  0.26610600  0.33061600  0.62075100  1.0
  O  O44  1  0.95436700  0.65624000  0.71040200  1.0
  O  O45  1  0.23389400  0.66938400  0.12075100  1.0
  O  O46  1  0.26019700  0.58668700  0.81388100  1.0
  O  O47  1  0.49399500  0.40310200  0.72477300  1.0
  O  O48  1  0.01697900  0.40483300  0.69683700  1.0
  O  O49  1  0.50600500  0.90310200  0.77522700  1.0
  O  O50  1  0.42708700  0.14801500  0.71650500  1.0
  O  O51  1  0.76610600  0.16938400  0.37924900  1.0
  O  O52  1  0.76482400  0.47894200  0.66390600  1.0
  O  O53  1  0.73389400  0.83061600  0.87924900  1.0
  O  O54  1  0.04563300  0.15624000  0.78959800  1.0
  O  O55  1  0.54563300  0.34376000  0.21040200  1.0
  O  O56  1  0.23517600  0.97894200  0.83609400  1.0
  O  O57  1  0.48302100  0.59516700  0.19683700  1.0
  O  O58  1  0.92708700  0.35198500  0.28349500  1.0
  O  O59  1  0.23980300  0.41331300  0.31388100  1.0
  F  F60  1  0.27879100  0.80150900  0.63811900  1.0
  F  F61  1  0.77879100  0.69849100  0.36188100  1.0
  F  F62  1  0.22120900  0.19849100  0.13811900  1.0
  F  F63  1  0.72120900  0.30150900  0.86188100  1.0

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