MgV3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041461 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgV3P3O13

MP-ID

mp-1041461

Elements

Sites

Density

3.2491

g/cm³

Volume

488.64

Å³

Cell a

6.4013

Cell b

7.6774

Cell c

10.1008

α Angle

79.85

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
8.89	9.9428	31.6	(0,0,1)
11.71	7.5573	2.5	(0,1,0)
13.41	6.6032	3.6	(0,1,1)
15.93	5.5628	2.7	(0,1,-1)
16.47	5.3823	21.5	(1,0,1)
17.84	4.9714	9.9	(0,0,2)
18.16	4.8845	12.6	(1,1,0)
19.57	4.5365	100.0	(0,1,2)
21.16	4.1989	5.7	(1,1,-1)
23.08	3.8532	34.5	(0,1,-2)
23.54	3.7786	43.5	(0,2,0)
23.67	3.7590	25.1	(0,2,1)
24.04	3.7013	8.1	(1,1,2)
26.67	3.3420	46.5	(0,2,-1)
26.90	3.3143	13.8	(0,0,3)
27.01	3.3016	5.1	(0,2,2)
27.01	3.3013	1.1	(1,1,-2)
27.41	3.2540	5.1	(1,2,0)
27.41	3.2534	7.7	(0,1,3)
27.88	3.2006	74.3	(2,0,0)
29.31	3.0467	19.9	(2,0,1)
30.33	2.9472	16.6	(2,1,0)
30.37	2.9432	30.4	(1,0,3)
30.46	2.9343	8.9	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.70858

eV/atom

Energy/atom

-8.18118

eV/atom

Energy above Hull

0.0557

eV/atom

Uncorrected Energy

-7.4796

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.5779

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

1.0598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7955

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqao aaadztvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041461

Reference Citation

The crystal structure and related material properties of MgV3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041461, 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_MgV3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40128000
_cell_length_b   7.67739200
_cell_length_c   10.10082611
_cell_angle_alpha   79.85068093
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3P3O13
_chemical_formula_sum   'Mg2 V6 P6 O26'
_cell_volume   488.63863506
_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
  Mg  Mg0  1  0.75000000  0.37361000  0.18455300  1.0
  Mg  Mg1  1  0.25000000  0.62639000  0.81544700  1.0
  V  V2  1  0.25000000  0.64182700  0.20028000  1.0
  V  V3  1  0.75000000  0.35817300  0.79972000  1.0
  V  V4  1  0.25000000  0.21877500  0.43318300  1.0
  V  V5  1  0.50000000  0.00000000  0.00000000  1.0
  V  V6  1  0.75000000  0.78122500  0.56681700  1.0
  V  V7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78442800  0.49826800  1.0
  P  P9  1  0.75000000  0.21557200  0.50173200  1.0
  P  P10  1  0.25000000  0.27190700  0.76261500  1.0
  P  P11  1  0.75000000  0.72809300  0.23738500  1.0
  P  P12  1  0.75000000  0.67949200  0.89074200  1.0
  P  P13  1  0.25000000  0.32050800  0.10925800  1.0
  O  O14  1  0.75000000  0.63131900  0.74649200  1.0
  O  O15  1  0.56382500  0.25134100  0.40223500  1.0
  O  O16  1  0.25000000  0.22712800  0.62256600  1.0
  O  O17  1  0.54522900  0.78290500  0.90374700  1.0
  O  O18  1  0.75000000  0.34018500  0.60511500  1.0
  O  O19  1  0.75000000  0.11989000  0.90717800  1.0
  O  O20  1  0.25000000  0.65981500  0.39488500  1.0
  O  O21  1  0.04522900  0.21709500  0.09625300  1.0
  O  O22  1  0.25000000  0.97643500  0.41816100  1.0
  O  O23  1  0.75000000  0.02356500  0.58183900  1.0
  O  O24  1  0.06393600  0.39202100  0.78911500  1.0
  O  O25  1  0.25000000  0.88011000  0.09282200  1.0
  O  O26  1  0.56393600  0.60797900  0.21088500  1.0
  O  O27  1  0.75000000  0.48929200  0.97627800  1.0
  O  O28  1  0.75000000  0.77287200  0.37743400  1.0
  O  O29  1  0.45477100  0.21709500  0.09625300  1.0
  O  O30  1  0.93617500  0.25134100  0.40223500  1.0
  O  O31  1  0.43617500  0.74865900  0.59776500  1.0
  O  O32  1  0.43606400  0.39202100  0.78911500  1.0
  O  O33  1  0.25000000  0.36868100  0.25350800  1.0
  O  O34  1  0.75000000  0.90269200  0.13282400  1.0
  O  O35  1  0.25000000  0.09730800  0.86717600  1.0
  O  O36  1  0.93606400  0.60797900  0.21088500  1.0
  O  O37  1  0.95477100  0.78290500  0.90374700  1.0
  O  O38  1  0.06382500  0.74865900  0.59776500  1.0
  O  O39  1  0.25000000  0.51070800  0.02372200  1.0

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