LiCrP4O13

High-Entropy Materials HEA

MP-ID: mp-705085 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCrP4O13

MP-ID

mp-705085

Elements

Sites

Density

2.4387

g/cm³

Volume

532.24

Å³

Cell a

5.1400

Cell b

7.8891

Cell c

13.5295

α Angle

78.72

β Angle

88.25

γ Angle

81.60

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.56	7.6571	10.4	(0,1,0)
13.35	6.6340	100.0	(0,0,2)
19.32	4.5936	8.6	(0,1,-2)
19.53	4.5460	14.9	(1,1,0)
22.00	4.0397	16.2	(1,0,2)
22.05	4.0317	1.4	(1,0,-2)
22.33	3.9817	2.1	(1,-1,0)
22.38	3.9723	1.1	(1,1,2)
22.67	3.9220	4.6	(1,-1,-1)
23.23	3.8286	1.4	(0,2,0)
24.49	3.6341	4.3	(0,2,2)
24.92	3.5736	25.7	(1,-1,-2)
25.43	3.5025	4.1	(0,2,-1)
26.69	3.3404	1.5	(1,0,3)
26.78	3.3293	2.6	(1,2,1)
27.08	3.2931	13.8	(1,2,0)
27.24	3.2740	7.3	(1,-1,2)
28.16	3.1689	18.6	(1,2,2)
28.64	3.1165	7.2	(1,-1,-3)
29.01	3.0778	1.2	(1,2,-1)
29.10	3.0690	12.7	(0,2,-2)
31.40	2.8493	1.7	(0,1,-4)
31.48	2.8420	3.9	(1,1,4)
32.11	2.7879	2.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-2.39655

eV/atom

Energy/atom

-7.53062

eV/atom

Energy above Hull

0.1071

eV/atom

Uncorrected Energy

-6.9554

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.211

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8976

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4628

J/mol·K

Ω Parameter

0.3873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7601

smaller = more stable mixing

VEC

4.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.681

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6475

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbttp aaaefjha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-705085

Reference Citation

The crystal structure and related material properties of LiCrP4O13 were obtained from the Materials Project database (MP-ID: mp-705085, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiCrP4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14001100
_cell_length_b   7.88910027
_cell_length_c   13.52953614
_cell_angle_alpha   78.71574847
_cell_angle_beta   88.24796173
_cell_angle_gamma   81.59738395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrP4O13
_chemical_formula_sum   'Li2 Cr2 P8 O26'
_cell_volume   532.24143093
_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
  Li  Li0  1  0.95010300  0.64435000  0.49305100  1.0
  Li  Li1  1  0.45333000  0.33590800  0.99607300  1.0
  Cr  Cr2  1  0.45064000  0.04584200  0.75562700  1.0
  Cr  Cr3  1  0.54754300  0.95214200  0.24232600  1.0
  P  P4  1  0.64513800  0.42497200  0.67862700  1.0
  P  P5  1  0.31349700  0.65622200  0.80415400  1.0
  P  P6  1  0.08983400  0.80308200  0.13805500  1.0
  P  P7  1  0.00956300  0.10404300  0.34638600  1.0
  P  P8  1  0.91124300  0.19624800  0.85703600  1.0
  P  P9  1  0.67767100  0.34558000  0.19632100  1.0
  P  P10  1  0.35518300  0.57700000  0.31966100  1.0
  P  P11  1  0.98774800  0.89380900  0.65305300  1.0
  O  O12  1  0.13989200  0.64003500  0.23101800  1.0
  O  O13  1  0.46059500  0.28557600  0.68879000  1.0
  O  O14  1  0.95690500  0.26225500  0.24921700  1.0
  O  O15  1  0.26364000  0.93998100  0.15413500  1.0
  O  O16  1  0.80107200  0.87980500  0.14139700  1.0
  O  O17  1  0.51172300  0.40220500  0.29129500  1.0
  O  O18  1  0.83685400  0.96506500  0.33485100  1.0
  O  O19  1  0.70605200  0.48940300  0.11064900  1.0
  O  O20  1  0.03588400  0.73468500  0.75192200  1.0
  O  O21  1  0.15612600  0.03266800  0.67018100  1.0
  O  O22  1  0.20967000  0.13335000  0.85667600  1.0
  O  O23  1  0.69060200  0.96424300  0.65778400  1.0
  O  O24  1  0.81030300  0.25363400  0.95254600  1.0
  O  O25  1  0.92567600  0.17544500  0.44178200  1.0
  O  O26  1  0.21689400  0.53309200  0.41651900  1.0
  O  O27  1  0.76397900  0.48139200  0.57973200  1.0
  O  O28  1  0.28695200  0.51057800  0.88883800  1.0
  O  O29  1  0.17250300  0.74686400  0.03986200  1.0
  O  O30  1  0.44182600  0.81103500  0.82481200  1.0
  O  O31  1  0.75219600  0.05458400  0.83626200  1.0
  O  O32  1  0.48499100  0.59468900  0.71233200  1.0
  O  O33  1  0.54912900  0.70811100  0.31102900  1.0
  O  O34  1  0.05600300  0.81747000  0.56149400  1.0
  O  O35  1  0.54721600  0.19691000  0.17027800  1.0
  O  O36  1  0.29996100  0.03220400  0.34453300  1.0
  O  O37  1  0.86904300  0.35962700  0.76326900  1.0

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