Li2MnVP2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-849682 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2MnVP2(HO5)2

MP-ID

mp-849682

Elements

Sites

Density

3.1188

g/cm³

Volume

549.02

Å³

Cell a

5.4359

Cell b

10.1768

Cell c

10.3192

α Angle

79.31

β Angle

83.14

γ Angle

79.29

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
13.56	6.5296	5.6	(0,1,-1)
17.56	5.0496	32.4	(1,1,0)
18.15	4.8881	14.4	(1,0,1)
18.35	4.8354	36.5	(0,1,2)
18.66	4.7547	50.1	(0,2,1)
22.09	4.0248	28.5	(1,-1,-1)
25.36	3.5117	33.9	(1,0,-2)
25.65	3.4734	5.2	(1,2,2)
25.74	3.4608	28.4	(1,2,-1)
26.47	3.3669	76.8	(0,0,3)
26.64	3.3467	27.2	(1,-2,0)
26.96	3.3078	100.0	(1,-1,2)
27.14	3.2861	17.4	(0,3,0)
28.96	3.0835	86.6	(1,3,1)
33.37	2.6852	7.8	(2,1,1)
34.43	2.6051	24.9	(1,1,-3)
34.81	2.5772	14.2	(0,3,3)
35.56	2.5248	2.8	(2,2,0)
35.65	2.5184	39.7	(2,0,-1)
36.35	2.4712	21.3	(1,-3,1)
37.19	2.4177	9.8	(0,2,4)
37.37	2.4062	9.5	(1,-3,-2)
37.56	2.3948	6.7	(1,4,0)
37.59	2.3927	6.1	(1,3,-2)

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Energy Properties

Formation Energy/atom

-2.40272

eV/atom

Energy/atom

-7.35631

eV/atom

Energy above Hull

0.0319

eV/atom

Uncorrected Energy

-6.7875

eV/atom

Volume/atom

10.17

Å³

c/a Ratio

1.8984

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3801

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4742

J/mol·K

Ω Parameter

0.4917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9091

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.545

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7703

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvtj aaaedenl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849682

Reference Citation

The crystal structure and related material properties of Li2MnVP2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-849682, 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_Li2MnVP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43588200
_cell_length_b   10.17675688
_cell_length_c   10.31921933
_cell_angle_alpha   79.30605148
_cell_angle_beta   83.13669541
_cell_angle_gamma   79.28686158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnVP2(HO5)2
_chemical_formula_sum   'Li6 Mn3 V3 P6 H6 O30'
_cell_volume   549.02374179
_cell_formula_units_Z   3
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  0.20769700  0.19154000  0.36566200  1.0
  Li  Li1  1  0.12546500  0.47541600  0.30094600  1.0
  Li  Li2  1  0.45837000  0.14361100  0.96617400  1.0
  Li  Li3  1  0.54242700  0.85592400  0.03419800  1.0
  Li  Li4  1  0.87593500  0.52490300  0.69863900  1.0
  Li  Li5  1  0.79052100  0.80885500  0.63370300  1.0
  Mn  Mn6  1  0.16803600  0.83235600  0.33255900  1.0
  Mn  Mn7  1  0.33356300  0.66643200  0.66767400  1.0
  Mn  Mn8  1  0.66710500  0.33348600  0.33309000  1.0
  V  V9  1  0.50025900  0.49996500  0.00033400  1.0
  V  V10  1  0.82980500  0.16831800  0.66614100  1.0
  V  V11  1  0.99921500  0.00017800  0.00030100  1.0
  P  P12  1  0.06080500  0.30375400  0.07081900  1.0
  P  P13  1  0.27117300  0.36324400  0.59542200  1.0
  P  P14  1  0.60546000  0.02882300  0.26267500  1.0
  P  P15  1  0.39105300  0.97053100  0.73806900  1.0
  P  P16  1  0.73142300  0.63790300  0.40424100  1.0
  P  P17  1  0.93879000  0.69611800  0.92897700  1.0
  H  H18  1  0.17414900  0.76620700  0.10542500  1.0
  H  H19  1  0.16383800  0.89711900  0.56325600  1.0
  H  H20  1  0.49696800  0.56448000  0.23026900  1.0
  H  H21  1  0.50303400  0.43599000  0.77055700  1.0
  H  H22  1  0.83648800  0.10220800  0.43635700  1.0
  H  H23  1  0.82585600  0.23332000  0.89437900  1.0
  O  O24  1  0.10833600  0.14843800  0.07464000  1.0
  O  O25  1  0.01416700  0.33636500  0.21361400  1.0
  O  O26  1  0.02307000  0.31883900  0.66529800  1.0
  O  O27  1  0.16686300  0.03629300  0.65481500  1.0
  O  O28  1  0.16440500  0.63030300  0.01137900  1.0
  O  O29  1  0.31030200  0.34793500  0.00091500  1.0
  O  O30  1  0.19557600  0.85421600  0.12724700  1.0
  O  O31  1  0.33659200  0.00390600  0.88190100  1.0
  O  O32  1  0.32005300  0.32937000  0.45298200  1.0
  O  O33  1  0.22462200  0.51879200  0.59112500  1.0
  O  O34  1  0.14226400  0.80844300  0.54232300  1.0
  O  O35  1  0.55147100  0.18453000  0.25717500  1.0
  O  O36  1  0.47378800  0.47664000  0.20750200  1.0
  O  O37  1  0.49703400  0.29787200  0.67810700  1.0
  O  O38  1  0.35019800  0.98408900  0.32726800  1.0
  O  O39  1  0.64006400  0.01513100  0.67053300  1.0
  O  O40  1  0.51206300  0.70033900  0.31898000  1.0
  O  O41  1  0.52681600  0.52370600  0.79258700  1.0
  O  O42  1  0.44102600  0.81484500  0.74404800  1.0
  O  O43  1  0.86020400  0.19015200  0.45847500  1.0
  O  O44  1  0.78345300  0.48184200  0.40875300  1.0
  O  O45  1  0.68195100  0.67110500  0.54620700  1.0
  O  O46  1  0.66268200  0.99610000  0.11878700  1.0
  O  O47  1  0.80583900  0.14590100  0.87136100  1.0
  O  O48  1  0.68926800  0.65209000  0.99930600  1.0
  O  O49  1  0.83518500  0.36964100  0.98877900  1.0
  O  O50  1  0.82346800  0.96575000  0.34822300  1.0
  O  O51  1  0.98619400  0.68182400  0.33612800  1.0
  O  O52  1  0.98457300  0.66319800  0.78676300  1.0
  O  O53  1  0.89104100  0.85166600  0.92491600  1.0

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