LiMnVP2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-802127 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiMnVP2(HO5)2

MP-ID

mp-802127

Elements

Sites

Density

3.1284

g/cm³

Volume

178.76

Å³

Cell a

5.2239

Cell b

5.3453

Cell c

7.3515

α Angle

110.80

β Angle

103.58

γ Angle

100.15

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
13.62	6.5037	7.6	(0,0,1)
17.88	4.9603	34.8	(0,1,-1)
18.23	4.8662	77.1	(1,0,0)
18.53	4.7888	100.0	(0,1,0)
18.92	4.6908	35.0	(1,0,-1)
22.01	4.0384	41.8	(1,-1,0)
24.99	3.5628	49.2	(1,-1,1)
25.97	3.4307	1.8	(0,1,-2)
26.18	3.4041	32.4	(1,0,1)
26.28	3.3910	1.9	(1,1,-1)
26.92	3.3124	34.8	(1,-1,-1)
27.32	3.2642	20.8	(0,1,1)
27.43	3.2519	2.3	(0,0,2)
27.63	3.2284	1.8	(1,0,-2)
29.68	3.0103	1.1	(1,1,0)
29.75	3.0034	76.9	(1,1,-2)
33.96	2.6396	32.8	(1,-1,2)
34.12	2.6274	12.0	(0,2,-1)
34.95	2.5674	12.9	(2,0,-1)
36.22	2.4802	30.1	(0,2,-2)
36.32	2.4732	7.2	(2,-1,0)
36.80	2.4425	32.0	(1,-2,0)
36.87	2.4380	23.9	(1,-1,-2)
36.94	2.4331	88.2	(2,0,0)

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Energy Properties

Formation Energy/atom

0.93570

eV/atom

Energy/atom

-4.19699

eV/atom

Energy above Hull

3.3074

eV/atom

Uncorrected Energy

-3.9042

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.4073

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7148

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.118

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3157

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9384

J/mol·K

Ω Parameter

0.6894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.460%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8331

smaller = more stable mixing

VEC

3.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7343

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqpb aaabwbrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802127

Reference Citation

The crystal structure and related material properties of LiMnVP2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-802127, 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_LiMnVP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22392800
_cell_length_b   5.34525080
_cell_length_c   7.35147171
_cell_angle_alpha   110.79571597
_cell_angle_beta   103.58289215
_cell_angle_gamma   100.14947622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnVP2(HO5)2
_chemical_formula_sum   'Li1 Mn1 V1 P2 H2 O10'
_cell_volume   178.76221360
_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
  Li  Li0  1  0.62230000  0.25623300  0.15227900  1.0
  Mn  Mn1  1  0.00411100  0.00858100  0.99651600  1.0
  V  V2  1  0.49345000  0.49282300  0.50462200  1.0
  P  P3  1  0.08776300  0.41058600  0.23140500  1.0
  P  P4  1  0.90020200  0.58383800  0.77343800  1.0
  H  H5  1  0.30127400  0.59617500  0.34277100  1.0
  H  H6  1  0.69108500  0.37437400  0.66223100  1.0
  O  O7  1  0.42391800  0.25719100  0.71853300  1.0
  O  O8  1  0.90244000  0.42994600  0.38076300  1.0
  O  O9  1  0.07560900  0.01154500  0.64668500  1.0
  O  O10  1  0.56203300  0.67550300  0.07139400  1.0
  O  O11  1  0.97003900  0.51702500  0.13539600  1.0
  O  O12  1  0.98251500  0.45911200  0.88608300  1.0
  O  O13  1  0.43190500  0.31259700  0.93087800  1.0
  O  O14  1  0.94549800  0.99564100  0.34646500  1.0
  O  O15  1  0.10827700  0.57711800  0.61848600  1.0
  O  O16  1  0.57106800  0.76807800  0.27752600  1.0

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