LiVCrP2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-801332 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiVCrP2(HO5)2

MP-ID

mp-801332

Elements

Sites

Density

3.1132

g/cm³

Volume

178.06

Å³

Cell a

5.2060

Cell b

5.3146

Cell c

7.3646

α Angle

110.16

β Angle

105.46

γ Angle

98.20

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	6.5021	7.2	(0,0,1)
17.99	4.9317	24.1	(0,1,-1)
18.31	4.8464	66.4	(1,0,0)
18.41	4.8185	100.0	(0,1,0)
18.75	4.7315	37.0	(1,0,-1)
22.40	3.9698	33.3	(1,-1,0)
25.67	3.4698	38.6	(1,-1,1)
26.41	3.3750	29.1	(1,0,1)
26.92	3.3121	33.1	(1,-1,-1)
27.10	3.2910	21.6	(0,1,1)
27.35	3.2605	1.1	(1,0,-2)
27.43	3.2511	2.2	(0,0,2)
29.33	3.0452	1.1	(1,1,0)
29.37	3.0413	62.1	(1,1,-2)
34.11	2.6287	9.1	(0,2,-1)
34.74	2.5822	26.2	(1,-1,2)
34.84	2.5748	12.5	(2,0,-1)
36.44	2.4659	26.6	(0,2,-2)
36.63	2.4532	22.5	(1,-1,-2)
36.95	2.4326	6.4	(2,-1,0)
37.10	2.4232	80.9	(2,0,0)
37.12	2.4220	29.5	(1,-2,0)
37.32	2.4093	36.9	(0,2,0)
37.64	2.3895	2.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.83811

eV/atom

Energy/atom

-4.32347

eV/atom

Energy above Hull

3.2539

eV/atom

Uncorrected Energy

-4.0112

eV/atom

Volume/atom

10.47

Å³

c/a Ratio

1.4146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022460

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

1.0375

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8239

smaller = more stable mixing

VEC

3.765

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.738

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7343

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpkm aaabwboy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801332

Reference Citation

The crystal structure and related material properties of LiVCrP2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-801332, 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_LiVCrP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20596800
_cell_length_b   5.31462800
_cell_length_c   7.36458120
_cell_angle_alpha   110.16376867
_cell_angle_beta   105.45513439
_cell_angle_gamma   98.19617988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCrP2(HO5)2
_chemical_formula_sum   'Li1 V1 Cr1 P2 H2 O10'
_cell_volume   178.06129842
_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  0.62559300  0.25980200  0.15112300  1.0
  V  V1  1  0.49228100  0.49050200  0.50595800  1.0
  Cr  Cr2  1  0.00073300  0.00582800  0.99877500  1.0
  P  P3  1  0.09073100  0.41924300  0.22851500  1.0
  P  P4  1  0.89805100  0.57589500  0.77540900  1.0
  H  H5  1  0.29889000  0.59424400  0.34624000  1.0
  H  H6  1  0.68960700  0.36892200  0.66224700  1.0
  O  O7  1  0.42548800  0.25656300  0.71783800  1.0
  O  O8  1  0.89898800  0.42891600  0.38024800  1.0
  O  O9  1  0.07452600  0.00688300  0.65005500  1.0
  O  O10  1  0.55700100  0.67759400  0.07160500  1.0
  O  O11  1  0.97616700  0.54167700  0.12820400  1.0
  O  O12  1  0.98398200  0.44041600  0.88939400  1.0
  O  O13  1  0.43812600  0.31145200  0.93013600  1.0
  O  O14  1  0.94560900  0.00050500  0.34208000  1.0
  O  O15  1  0.10974300  0.57612600  0.61909000  1.0
  O  O16  1  0.56523900  0.76656200  0.28052500  1.0

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