LiVCrP2(O4F)2

高熵材料 HEA

MP-ID: mp-861525 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiVCrP2(O4F)2

MP-ID

mp-861525

Elements

Sites

Density

3.1727

g/cm³

Volume

176.81

Å³

Cell a

5.1615

Cell b

5.3413

Cell c

7.3268

α Angle

109.59

β Angle

106.05

γ Angle

97.97

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
13.67	6.4758	3.1	(0,0,1)
18.00	4.9283	52.5	(0,1,-1)
18.24	4.8649	84.7	(0,1,0)
18.50	4.7957	76.1	(1,0,0)
18.83	4.7122	23.4	(1,0,-1)
22.46	3.9582	51.7	(1,-1,0)
25.86	3.4449	3.5	(1,1,-1)
25.98	3.4292	49.4	(1,-1,1)
26.41	3.3752	15.3	(0,1,-2)
26.69	3.3405	45.1	(1,0,1)
26.79	3.3276	52.6	(1,-1,-1)
26.90	3.3145	29.5	(0,1,1)
27.39	3.2568	2.0	(1,0,-2)
29.30	3.0480	1.5	(1,1,0)
29.43	3.0347	100.0	(1,1,-2)
33.90	2.6444	24.3	(0,2,-1)
35.12	2.5550	30.1	(2,0,-1)
35.21	2.5487	26.6	(1,-1,2)
36.44	2.4657	16.0	(1,-1,-2)
36.46	2.4642	62.7	(0,2,-2)
36.49	2.4621	1.1	(1,-2,1)
36.92	2.4349	32.7	(1,-2,0)
36.95	2.4325	30.3	(0,2,0)
37.33	2.4087	12.6	(2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

0.83881

eV/atom

Energy/atom

-4.15384

eV/atom

Energy above Hull

3.5723

eV/atom

Uncorrected Energy

-3.7598

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

1.4195

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6882

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.133

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4142

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.7575

J/mol·K

Ω Parameter

0.9790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9123

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.801

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7893

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxalp aaabxdke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861525

Reference Citation

The crystal structure and related material properties of LiVCrP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-861525, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiVCrP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16152100
_cell_length_b   5.34133217
_cell_length_c   7.32677816
_cell_angle_alpha   109.59474294
_cell_angle_beta   106.04766362
_cell_angle_gamma   97.96970579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCrP2(O4F)2
_chemical_formula_sum   'Li1 V1 Cr1 P2 O8 F2'
_cell_volume   176.80973289
_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  0.56060300  0.20328500  0.18262000  1.0
  V  V1  1  0.01090300  0.00960100  0.99374600  1.0
  Cr  Cr2  1  0.49867100  0.49599500  0.50243700  1.0
  P  P3  1  0.92167500  0.60389600  0.75677400  1.0
  P  P4  1  0.07560600  0.40154900  0.24250100  1.0
  O  O5  1  0.44679900  0.31065900  0.91025300  1.0
  O  O6  1  0.15209700  0.62223700  0.59967300  1.0
  O  O7  1  0.03176200  0.99633900  0.66293000  1.0
  O  O8  1  0.99355400  0.54589500  0.12331400  1.0
  O  O9  1  0.94755900  0.41183800  0.90053200  1.0
  O  O10  1  0.97873300  0.00676800  0.33641400  1.0
  O  O11  1  0.86742700  0.39771400  0.39358500  1.0
  O  O12  1  0.55284900  0.68106200  0.08590800  1.0
  F  F13  1  0.62055500  0.80338100  0.26121600  1.0
  F  F14  1  0.38138900  0.20536200  0.73704000  1.0

Get direct link