Li3Cr2P5O18

高熵材料 HEA

MP-ID: mp-935737 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Cr2P5O18

MP-ID

mp-935737

Elements

Sites

Density

3.0349

g/cm³

Volume

621.21

Å³

Cell a

9.3580

Cell b

10.4441

Cell c

6.4031

α Angle

92.68

β Angle

91.88

γ Angle

96.04

Space Group

P-1

Point Group

-1

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
8.52	10.3727	7.4	(0,1,0)
9.51	9.2993	1.0	(1,0,0)
12.08	7.3246	22.3	(1,-1,0)
13.45	6.5828	30.2	(1,1,0)
15.92	5.5686	11.8	(0,1,-1)
16.53	5.3631	24.6	(1,0,-1)
16.66	5.3226	14.0	(0,1,1)
17.10	5.1864	100.0	(0,2,0)
17.13	5.1765	3.3	(1,0,1)
18.37	4.8298	41.3	(1,-1,1)
18.48	4.8020	3.6	(1,-1,-1)
18.68	4.7510	62.0	(1,-2,0)
18.77	4.7269	23.3	(1,1,-1)
19.09	4.6497	3.1	(2,0,0)
19.92	4.4563	3.5	(1,1,1)
20.48	4.3364	2.2	(1,2,0)
21.51	4.1308	64.6	(0,2,-1)
23.02	3.8631	16.5	(1,-2,1)
23.63	3.7647	26.8	(1,-2,-1)
24.30	3.6621	4.3	(2,-1,-1)
24.64	3.6127	6.8	(2,-1,1)
25.25	3.5270	16.9	(2,1,-1)
25.50	3.4925	4.4	(1,2,1)
25.77	3.4576	4.9	(0,3,0)

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Energy Properties

Formation Energy/atom

0.58341

eV/atom

Energy/atom

-4.45850

eV/atom

Energy above Hull

3.1673

eV/atom

Uncorrected Energy

-3.8741

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

0.6842

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.3766

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.179

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4760

J/mol·K

Ω Parameter

0.2979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8814

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7354

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbgfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935737

Reference Citation

The crystal structure and related material properties of Li3Cr2P5O18 were obtained from the Materials Project database (MP-ID: mp-935737, 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_Li3Cr2P5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35801700
_cell_length_b   10.44406874
_cell_length_c   6.40311404
_cell_angle_alpha   92.68229897
_cell_angle_beta   91.87607418
_cell_angle_gamma   96.04444869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr2P5O18
_chemical_formula_sum   'Li6 Cr4 P10 O36'
_cell_volume   621.20519996
_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  0.86651600  0.00845200  0.06598900  1.0
  Li  Li1  1  0.13348400  0.99154800  0.93401100  1.0
  Li  Li2  1  0.33616900  0.87613000  0.79019700  1.0
  Li  Li3  1  0.40244100  0.45466700  0.73485700  1.0
  Li  Li4  1  0.59755900  0.54533300  0.26514300  1.0
  Li  Li5  1  0.66383100  0.12387000  0.20980300  1.0
  Cr  Cr6  1  0.95150300  0.32394500  0.77530900  1.0
  Cr  Cr7  1  0.58994000  0.76955300  0.64717900  1.0
  Cr  Cr8  1  0.41006000  0.23044700  0.35282100  1.0
  Cr  Cr9  1  0.04849700  0.67605500  0.22469100  1.0
  P  P10  1  0.64552800  0.27248500  0.58989700  1.0
  P  P11  1  0.17365700  0.18162800  0.58655900  1.0
  P  P12  1  0.89574900  0.82841400  0.72429300  1.0
  P  P13  1  0.60228300  0.77463400  0.98229600  1.0
  P  P14  1  0.80037700  0.48027400  0.04413000  1.0
  P  P15  1  0.39771700  0.22536600  0.01770400  1.0
  P  P16  1  0.10425100  0.17158600  0.27570700  1.0
  P  P17  1  0.19962300  0.51972600  0.95587000  1.0
  P  P18  1  0.35447200  0.72751500  0.41010300  1.0
  P  P19  1  0.82634300  0.81837200  0.41344100  1.0
  O  O20  1  0.90751900  0.89737200  0.56572800  1.0
  O  O21  1  0.69241600  0.58399900  0.94455500  1.0
  O  O22  1  0.09669400  0.33443600  0.91686300  1.0
  O  O23  1  0.31409900  0.02749100  0.98320900  1.0
  O  O24  1  0.68590100  0.97250900  0.01679100  1.0
  O  O25  1  0.90330600  0.66556400  0.08313700  1.0
  O  O26  1  0.30758400  0.41600100  0.05544500  1.0
  O  O27  1  0.14661300  0.68377100  0.05664000  1.0
  O  O28  1  0.52559700  0.71047200  0.10157000  1.0
  O  O29  1  0.74656100  0.39338700  0.17337400  1.0
  O  O30  1  0.48062100  0.22099700  0.17034500  1.0
  O  O31  1  0.04192500  0.98521600  0.18129100  1.0
  O  O32  1  0.24827400  0.19549900  0.25814500  1.0
  O  O33  1  0.80708300  0.99549500  0.31478700  1.0
  O  O34  1  0.03968900  0.37133200  0.23512400  1.0
  O  O35  1  0.92867000  0.66678000  0.36316800  1.0
  O  O36  1  0.41703600  0.93553000  0.36047200  1.0
  O  O37  1  0.41833900  0.53388300  0.34640000  1.0
  O  O38  1  0.60040000  0.26666500  0.42498000  1.0
  O  O39  1  0.47440300  0.28952800  0.89843000  1.0
  O  O40  1  0.69881300  0.71404100  0.45418600  1.0
  O  O41  1  0.09248100  0.10262800  0.43427200  1.0
  O  O42  1  0.20799800  0.71157400  0.36447600  1.0
  O  O43  1  0.30118700  0.28595900  0.54581400  1.0
  O  O44  1  0.79200200  0.28842600  0.63552400  1.0
  O  O45  1  0.39960000  0.73333500  0.57502000  1.0
  O  O46  1  0.58166100  0.46611700  0.65360000  1.0
  O  O47  1  0.58296400  0.06447000  0.63952800  1.0
  O  O48  1  0.07133000  0.33322000  0.63683200  1.0
  O  O49  1  0.96031100  0.62866800  0.76487600  1.0
  O  O50  1  0.19291700  0.00450500  0.68521300  1.0
  O  O51  1  0.75172600  0.80450100  0.74185500  1.0
  O  O52  1  0.95807500  0.01478400  0.81870900  1.0
  O  O53  1  0.51937900  0.77900300  0.82965500  1.0
  O  O54  1  0.25343900  0.60661300  0.82662600  1.0
  O  O55  1  0.85338700  0.31622900  0.94336000  1.0

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