Li2CrP2O7

高熵材料 HEA

MP-ID: mp-780964 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2CrP2O7

MP-ID

mp-780964

Elements

Sites

Density

2.8165

g/cm³

Volume

282.79

Å³

Cell a

5.5152

Cell b

6.4463

Cell c

8.9769

α Angle

110.58

β Angle

92.71

γ Angle

106.40

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
10.67	8.2913	34.9	(0,0,1)
15.10	5.8655	40.4	(0,1,-1)
15.50	5.7182	41.2	(0,1,0)
16.99	5.2200	2.6	(1,0,0)
18.55	4.7832	1.2	(1,0,-1)
20.23	4.3901	2.0	(1,-1,1)
21.14	4.2017	14.3	(0,1,-2)
21.55	4.1245	100.0	(1,0,1)
21.99	4.0425	2.3	(0,1,1)
25.16	3.5398	17.4	(1,0,-2)
26.29	3.3903	2.3	(1,-1,2)
26.55	3.3577	4.6	(1,1,0)
28.17	3.1673	4.1	(1,1,-2)
29.62	3.0157	10.6	(1,0,2)
30.47	2.9336	2.7	(1,-2,0)
30.48	2.9328	61.2	(0,2,-2)
31.10	2.8761	1.9	(0,1,2)
31.12	2.8736	1.4	(1,-1,-2)
31.29	2.8591	4.6	(0,2,0)
31.66	2.8261	1.9	(1,-2,2)
31.87	2.8078	1.4	(1,1,1)
32.39	2.7638	1.0	(0,0,3)
34.14	2.6261	23.7	(1,0,-3)
34.36	2.6100	1.0	(2,0,0)

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Energy Properties

Formation Energy/atom

3.48008

eV/atom

Energy/atom

-1.43138

eV/atom

Energy above Hull

6.1396

eV/atom

Uncorrected Energy

-1.1709

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

1.6277

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9930

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.2536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.163%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9723

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtisy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780964

Reference Citation

The crystal structure and related material properties of Li2CrP2O7 were obtained from the Materials Project database (MP-ID: mp-780964, 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_Li2CrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51516300
_cell_length_b   6.44625524
_cell_length_c   8.97687023
_cell_angle_alpha   110.58169125
_cell_angle_beta   92.70962614
_cell_angle_gamma   106.39633941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrP2O7
_chemical_formula_sum   'Li4 Cr2 P4 O14'
_cell_volume   282.78632923
_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  0.10346500  0.78737000  0.99126500  1.0
  Li  Li1  1  0.30703200  0.70509300  0.75911600  1.0
  Li  Li2  1  0.69296800  0.29490700  0.24088400  1.0
  Li  Li3  1  0.89653500  0.21263000  0.00873500  1.0
  Cr  Cr4  1  0.11268500  0.85725500  0.37566800  1.0
  Cr  Cr5  1  0.88731500  0.14274500  0.62433200  1.0
  P  P6  1  0.23638500  0.36198600  0.39117000  1.0
  P  P7  1  0.60346600  0.93275400  0.88555400  1.0
  P  P8  1  0.39653400  0.06724600  0.11444600  1.0
  P  P9  1  0.76361500  0.63801400  0.60883000  1.0
  O  O10  1  0.06972300  0.23645400  0.32443200  1.0
  O  O11  1  0.05835700  0.46741500  0.41616800  1.0
  O  O12  1  0.31950600  0.83322600  0.87146400  1.0
  O  O13  1  0.23655300  0.13759600  0.16316300  1.0
  O  O14  1  0.26752900  0.19822900  0.95173800  1.0
  O  O15  1  0.57065500  0.86037600  0.46014100  1.0
  O  O16  1  0.61643000  0.32065900  0.75567100  1.0
  O  O17  1  0.38357000  0.67934100  0.24432900  1.0
  O  O18  1  0.42934500  0.13962400  0.53985900  1.0
  O  O19  1  0.73247100  0.80177100  0.04826200  1.0
  O  O20  1  0.76344700  0.86240400  0.83683700  1.0
  O  O21  1  0.68049400  0.16677400  0.12853600  1.0
  O  O22  1  0.94164300  0.53258500  0.58383200  1.0
  O  O23  1  0.93027700  0.76354600  0.67556800  1.0

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