MnVP2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-802114 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MnVP2(HO5)2

MP-ID

mp-802114

Elements

Sites

Density

3.2046

g/cm³

Volume

170.91

Å³

Cell a

5.1489

Cell b

5.2496

Cell c

7.2331

α Angle

109.60

β Angle

105.57

γ Angle

98.84

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
13.84	6.3991	10.1	(0,0,1)
18.29	4.8494	22.3	(0,1,-1)
18.57	4.7780	90.8	(1,0,0)
18.63	4.7639	100.0	(0,1,0)
18.98	4.6754	50.6	(1,0,-1)
22.54	3.9443	41.9	(1,-1,0)
26.01	3.4256	47.9	(1,-1,1)
26.85	3.3204	32.6	(1,0,1)
27.07	3.2936	34.8	(1,-1,-1)
27.41	3.2539	35.8	(0,1,1)
27.89	3.1995	3.6	(0,0,2)
29.94	2.9846	62.5	(1,1,-2)
34.59	2.5928	8.3	(0,2,-1)
35.30	2.5426	12.3	(2,0,-1)
35.34	2.5400	30.1	(1,-1,2)
36.82	2.4408	2.0	(1,-2,1)
36.95	2.4330	26.3	(1,-1,-2)
37.08	2.4247	20.9	(0,2,-2)
37.30	2.4105	9.9	(2,-1,0)
37.39	2.4051	36.6	(1,-2,0)
37.65	2.3890	85.5	(2,0,0)
37.77	2.3820	46.1	(0,2,0)
37.91	2.3734	1.8	(2,-1,-1)
38.51	2.3377	43.4	(2,0,-2)

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Energy Properties

Formation Energy/atom

0.85449

eV/atom

Energy/atom

-4.47968

eV/atom

Energy above Hull

3.1235

eV/atom

Uncorrected Energy

-3.9786

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

1.4048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5634

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1602

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6458

J/mol·K

Ω Parameter

1.6828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7220

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7209

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqoo aaabwbqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802114

Reference Citation

The crystal structure and related material properties of MnVP2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-802114, 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_MnVP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14889600
_cell_length_b   5.24961110
_cell_length_c   7.23307597
_cell_angle_alpha   109.60011255
_cell_angle_beta   105.56544027
_cell_angle_gamma   98.83635804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVP2(HO5)2
_chemical_formula_sum   'Mn1 V1 P2 H2 O10'
_cell_volume   170.91162182
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.10321000  0.43543400  0.22354900  1.0
  P  P3  1  0.89679000  0.56456600  0.77645100  1.0
  H  H4  1  0.31227100  0.63621800  0.33232000  1.0
  H  H5  1  0.68772900  0.36378200  0.66768000  1.0
  O  O6  1  0.41920200  0.24658300  0.72344100  1.0
  O  O7  1  0.91041900  0.43737100  0.37984800  1.0
  O  O8  1  0.06998700  0.99564300  0.65555500  1.0
  O  O9  1  0.57661400  0.70759900  0.06007300  1.0
  O  O10  1  0.99467100  0.56303300  0.11792000  1.0
  O  O11  1  0.00532900  0.43696700  0.88208000  1.0
  O  O12  1  0.42338600  0.29240100  0.93992700  1.0
  O  O13  1  0.93001300  0.00435700  0.34444500  1.0
  O  O14  1  0.08958100  0.56262900  0.62015200  1.0
  O  O15  1  0.58079800  0.75341700  0.27655900  1.0

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