VCrP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-801251 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

VCrP2(O4F)2

MP-ID

mp-801251

Elements

Sites

Density

3.1612

g/cm³

Volume

173.81

Å³

Cell a

5.1020

Cell b

5.2916

Cell c

7.3234

α Angle

109.47

β Angle

106.66

γ Angle

96.42

Space Group

P-1

Point Group

-1

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
13.67	6.4785	1.5	(0,0,1)
18.15	4.8889	42.7	(0,1,-1)
18.27	4.8556	71.8	(0,1,0)
18.65	4.7570	84.4	(1,0,0)
18.94	4.6845	23.4	(1,0,-1)
22.97	3.8715	57.9	(1,-1,0)
26.53	3.3598	50.8	(1,-1,1)
26.58	3.3536	20.4	(0,1,-2)
26.81	3.3248	41.4	(1,0,1)
26.84	3.3215	34.3	(0,1,1)
27.12	3.2880	42.7	(1,-1,-1)
27.43	3.2513	3.2	(1,0,-2)
29.37	3.0415	100.0	(1,1,-2)
34.10	2.6291	21.9	(0,2,-1)
35.42	2.5343	27.6	(2,0,-1)
35.70	2.5149	19.4	(1,-1,2)
36.60	2.4549	13.0	(1,-1,-2)
36.77	2.4445	55.3	(0,2,-2)
37.03	2.4278	24.6	(0,2,0)
37.52	2.3968	23.0	(1,-2,0)
37.82	2.3785	81.7	(2,0,0)
37.87	2.3758	14.2	(1,1,1)
38.12	2.3610	11.6	(2,-1,0)
38.22	2.3545	9.1	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.76471

eV/atom

Energy/atom

-4.44820

eV/atom

Energy above Hull

3.4054

eV/atom

Uncorrected Energy

-3.8523

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

1.4354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7809

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

7.5621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7727

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.545

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtphj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801251

Reference Citation

The crystal structure and related material properties of VCrP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-801251, 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_VCrP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10199300
_cell_length_b   5.29158421
_cell_length_c   7.32337979
_cell_angle_alpha   109.46877268
_cell_angle_beta   106.66453518
_cell_angle_gamma   96.42381575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrP2(O4F)2
_chemical_formula_sum   'V1 Cr1 P2 O8 F2'
_cell_volume   173.80563322
_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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.91815100  0.60422100  0.75496000  1.0
  P  P3  1  0.08184900  0.39577900  0.24504000  1.0
  O  O4  1  0.44204400  0.30840700  0.91413800  1.0
  O  O5  1  0.14305100  0.62452000  0.59785000  1.0
  O  O6  1  0.02415300  0.99457000  0.66802500  1.0
  O  O7  1  0.01219600  0.58025000  0.11779000  1.0
  O  O8  1  0.98780400  0.41975000  0.88221000  1.0
  O  O9  1  0.97584700  0.00543000  0.33197500  1.0
  O  O10  1  0.85694900  0.37548000  0.40215000  1.0
  O  O11  1  0.55795600  0.69159300  0.08586200  1.0
  F  F12  1  0.63058900  0.79756500  0.25614100  1.0
  F  F13  1  0.36941100  0.20243500  0.74385900  1.0

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