Li3CrPCO7

High-Entropy Materials HEA

MP-ID: mp-1177696 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3CrPCO7

MP-ID

mp-1177696

Elements

Sites

Density

2.6927

g/cm³

Volume

561.93

Å³

Cell a

6.4764

Cell b

8.6953

Cell c

10.0152

α Angle

94.91

β Angle

90.27

γ Angle

90.27

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
8.86	9.9784	14.5	(0,0,1)
10.21	8.6634	88.7	(0,1,0)
12.95	6.8378	2.5	(0,1,-1)
13.67	6.4763	7.8	(1,0,0)
14.10	6.2812	10.6	(0,1,1)
16.28	5.4451	12.4	(1,0,-1)
17.05	5.2000	10.2	(1,-1,0)
17.14	5.1744	8.1	(1,1,0)
17.78	4.9892	10.2	(0,0,2)
18.87	4.7033	1.4	(1,-1,1)
18.88	4.7007	7.1	(1,1,-1)
19.62	4.5246	8.2	(1,-1,-1)
19.76	4.4929	20.0	(0,1,-2)
20.50	4.3317	2.8	(0,2,0)
21.30	4.1719	34.9	(0,1,2)
22.44	3.9622	4.3	(1,0,-2)
22.55	3.9427	3.2	(1,0,2)
23.07	3.8548	4.8	(0,2,1)
24.09	3.6949	13.1	(1,1,-2)
24.13	3.6882	1.8	(1,-1,2)
24.67	3.6091	4.8	(1,-2,0)
25.32	3.5180	16.0	(1,-1,-2)
25.47	3.4965	34.4	(1,1,2)
25.67	3.4708	1.5	(1,-2,1)

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Energy Properties

Formation Energy/atom

-2.38581

eV/atom

Energy/atom

-7.35981

eV/atom

Energy above Hull

0.0787

eV/atom

Uncorrected Energy

-6.8361

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2636

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5058

J/mol·K

Ω Parameter

0.3417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0324

smaller = more stable mixing

VEC

3.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrxgk aaaedeth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1177696

Reference Citation

The crystal structure and related material properties of Li3CrPCO7 were obtained from the Materials Project database (MP-ID: mp-1177696, 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_Li3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47643400
_cell_length_b   8.69533774
_cell_length_c   10.01524473
_cell_angle_alpha   94.90562675
_cell_angle_beta   90.26818902
_cell_angle_gamma   90.27026580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrPCO7
_chemical_formula_sum   'Li12 Cr4 P4 C4 O28'
_cell_volume   561.92673557
_cell_formula_units_Z   4
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  0.74964000  0.88603300  0.39077800  1.0
  Li  Li1  1  0.73557700  0.88954500  0.88197200  1.0
  Li  Li2  1  0.52636200  0.70862700  0.11336000  1.0
  Li  Li3  1  0.98128400  0.72972200  0.64513900  1.0
  Li  Li4  1  0.52417000  0.72745700  0.64198400  1.0
  Li  Li5  1  0.25862300  0.65163400  0.87327000  1.0
  Li  Li6  1  0.47425200  0.27436900  0.37188000  1.0
  Li  Li7  1  0.02525600  0.27658300  0.37294700  1.0
  Li  Li8  1  0.46888700  0.27860700  0.86925800  1.0
  Li  Li9  1  0.02784400  0.27684500  0.86968000  1.0
  Li  Li10  1  0.25316000  0.11515300  0.10068800  1.0
  Li  Li11  1  0.25171200  0.10100900  0.62459900  1.0
  Cr  Cr12  1  0.03018200  0.75498000  0.11413300  1.0
  Cr  Cr13  1  0.24799900  0.66595000  0.40672200  1.0
  Cr  Cr14  1  0.74505300  0.33556800  0.09986500  1.0
  Cr  Cr15  1  0.75010200  0.33482300  0.60455400  1.0
  P  P16  1  0.74445000  0.58809700  0.36459000  1.0
  P  P17  1  0.74898900  0.58916900  0.86382500  1.0
  P  P18  1  0.24736500  0.41441100  0.13965000  1.0
  P  P19  1  0.25000300  0.41127300  0.64058200  1.0
  C  C20  1  0.24122800  0.96960700  0.34888300  1.0
  C  C21  1  0.24437900  0.96042400  0.85477000  1.0
  C  C22  1  0.75686500  0.03473500  0.14649300  1.0
  C  C23  1  0.75084100  0.03302700  0.64691400  1.0
  O  O24  1  0.25137400  0.95353600  0.47406600  1.0
  O  O25  1  0.78020600  0.89666700  0.19025800  1.0
  O  O26  1  0.23933000  0.93276000  0.98006600  1.0
  O  O27  1  0.23645400  0.83973500  0.26664900  1.0
  O  O28  1  0.74981400  0.89464800  0.68772800  1.0
  O  O29  1  0.24580500  0.84942700  0.76015700  1.0
  O  O30  1  0.93412200  0.68541100  0.42026900  1.0
  O  O31  1  0.56168400  0.68806800  0.42472000  1.0
  O  O32  1  0.94211400  0.68318000  0.91994100  1.0
  O  O33  1  0.56192000  0.68697200  0.91507300  1.0
  O  O34  1  0.25422300  0.58065900  0.09488600  1.0
  O  O35  1  0.73600300  0.58041200  0.20937700  1.0
  O  O36  1  0.25086100  0.57723100  0.59513300  1.0
  O  O37  1  0.75636200  0.58040000  0.70824700  1.0
  O  O38  1  0.24953400  0.41843000  0.29466500  1.0
  O  O39  1  0.74596800  0.42164300  0.40872100  1.0
  O  O40  1  0.25005200  0.42214900  0.79510700  1.0
  O  O41  1  0.74624900  0.42200400  0.90802400  1.0
  O  O42  1  0.05919000  0.31769500  0.08137600  1.0
  O  O43  1  0.43142000  0.31609300  0.07989100  1.0
  O  O44  1  0.43590500  0.31267400  0.58327900  1.0
  O  O45  1  0.06336800  0.31252600  0.58185900  1.0
  O  O46  1  0.74042000  0.15447300  0.23326600  1.0
  O  O47  1  0.23951000  0.10130400  0.29915000  1.0
  O  O48  1  0.75124700  0.15350500  0.73540200  1.0
  O  O49  1  0.75169300  0.05100100  0.02087700  1.0
  O  O50  1  0.24975000  0.10494200  0.82375300  1.0
  O  O51  1  0.75119800  0.05480500  0.52152300  1.0

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