KV2P2H4O13

高熵材料 HEA

MP-ID: mp-643841 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

KV2P2H4O13

MP-ID

mp-643841

Elements

Sites

Density

2.6299

g/cm³

Volume

262.01

Å³

Cell a

6.2567

Cell b

6.2972

Cell c

6.9168

α Angle

89.93

β Angle

105.93

γ Angle

91.07

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
13.31	6.6512	100.0	(0,0,1)
14.07	6.2960	2.4	(0,1,0)
19.37	4.5817	14.1	(0,1,-1)
19.45	4.5631	6.4	(0,1,1)
20.22	4.3914	1.1	(1,-1,0)
20.62	4.3085	8.5	(1,1,0)
22.49	3.9541	18.8	(1,0,1)
26.80	3.3261	2.4	(1,1,1)
26.81	3.3256	16.1	(0,0,2)
26.84	3.3220	10.4	(1,0,-2)
28.35	3.1480	22.8	(0,2,0)
29.03	3.0757	42.1	(2,0,-1)
29.70	3.0077	11.6	(2,0,0)
30.34	2.9456	2.4	(0,1,-2)
30.45	2.9356	4.8	(0,1,2)
31.39	2.8499	18.2	(0,2,-1)
31.49	2.8409	17.9	(0,2,1)
31.83	2.8113	2.8	(1,-2,0)
32.35	2.7675	2.1	(1,2,0)
33.01	2.7136	2.9	(1,-2,-1)
34.27	2.6164	1.7	(2,0,-2)
35.99	2.4954	7.9	(2,0,1)
36.21	2.4810	2.9	(1,-2,1)
36.76	2.4450	2.6	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.02411

eV/atom

Energy/atom

-6.93476

eV/atom

Energy above Hull

0.1151

eV/atom

Uncorrected Energy

-6.3743

eV/atom

Volume/atom

11.91

Å³

c/a Ratio

1.1055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.591

Element Family

Metalloid-Nonmetal

Solute Fraction

0.409

Interstitial Fraction

0.091

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9544

J/mol·K

Ω Parameter

5.2833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

61.382%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8023

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.523

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7439

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnmzm aaadtfoq aaaegbdz aaaetlpd aaafbort

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643841

Reference Citation

The crystal structure and related material properties of KV2P2H4O13 were obtained from the Materials Project database (MP-ID: mp-643841, 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_KV2P2H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25666400
_cell_length_b   6.29715820
_cell_length_c   6.91683119
_cell_angle_alpha   89.93162679
_cell_angle_beta   105.92772158
_cell_angle_gamma   91.07055749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KV2P2H4O13
_chemical_formula_sum   'K1 V2 P2 H4 O13'
_cell_volume   262.00737899
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.28620400  0.75497200  0.59807200  1.0
  V  V2  1  0.71379600  0.24502800  0.40192800  1.0
  P  P3  1  0.24973300  0.25009700  0.50125200  1.0
  P  P4  1  0.75026700  0.74990300  0.49874800  1.0
  H  H5  1  0.50673300  0.72454500  0.03587200  1.0
  H  H6  1  0.49326700  0.27545500  0.96412800  1.0
  H  H7  1  0.25354600  0.63622000  0.98322000  1.0
  H  H8  1  0.74645400  0.36378000  0.01678000  1.0
  O  O9  1  0.28780400  0.06072700  0.64919600  1.0
  O  O10  1  0.71219600  0.93927300  0.35080400  1.0
  O  O11  1  0.60467500  0.76899100  0.64705500  1.0
  O  O12  1  0.39532500  0.23100900  0.35294500  1.0
  O  O13  1  0.30686300  0.44966400  0.63582400  1.0
  O  O14  1  0.69313700  0.55033600  0.36417600  1.0
  O  O15  1  0.99108100  0.74713800  0.63608200  1.0
  O  O16  1  0.00891900  0.25286200  0.36391800  1.0
  O  O17  1  0.35915300  0.74004100  0.94311900  1.0
  O  O18  1  0.64084700  0.25995900  0.05688100  1.0
  O  O19  1  0.21597900  0.75999500  0.35611700  1.0
  O  O20  1  0.78402100  0.24000500  0.64388300  1.0
  O  O21  1  0.00000000  0.50000000  0.00000000  1.0

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