Sr2VCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043859 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2VCu2O7

MP-ID

mp-1043859

Elements

Sites

Density

4.3409

g/cm³

Volume

355.96

Å³

Cell a

13.0879

Cell b

13.0879

Cell c

5.2692

α Angle

78.43

β Angle

78.43

γ Angle

146.59

Space Group

Point Group

Crystal System

Monoclinic

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
7.05	12.5355	3.9	(1,-1,0)
14.13	6.2677	74.4	(2,-2,0)
16.83	5.2688	1.9	(1,0,0)
19.60	4.5291	5.8	(2,-1,0)
21.26	4.1785	34.3	(3,-3,0)
23.58	3.7737	2.0	(0,0,1)
23.65	3.7614	2.0	(1,1,1)
24.25	3.6710	7.7	(3,-2,0)
24.64	3.6135	19.3	(1,-1,1)
24.71	3.6028	17.0	(2,0,1)
27.59	3.2330	95.9	(2,-2,1)
27.66	3.2252	100.0	(3,-1,1)
29.96	2.9829	3.8	(4,-3,0)
31.96	2.8006	55.4	(3,-3,1)
32.01	2.7956	56.3	(4,-2,1)
33.25	2.6946	66.7	(1,1,0)
34.03	2.6346	70.3	(1,1,2)
34.80	2.5782	1.8	(2,0,2)
35.82	2.5071	42.7	(5,-5,0)
36.29	2.4755	11.6	(3,-1,0)
37.01	2.4287	9.6	(3,-1,2)
37.30	2.4109	80.3	(4,-4,1)
37.35	2.4077	78.9	(5,-3,1)
37.61	2.3913	1.5	(1,0,-1)

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Energy Properties

Formation Energy/atom

-2.01376

eV/atom

Energy/atom

-6.62234

eV/atom

Energy above Hull

0.2310

eV/atom

Uncorrected Energy

-6.0799

eV/atom

Volume/atom

14.83

Å³

c/a Ratio

0.4026

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

20.6002

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0125

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkgc aaaeavhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043859

Reference Citation

The crystal structure and related material properties of Sr2VCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043859, 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_Sr2VCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.08792113
_cell_length_b   13.08792113
_cell_length_c   5.26914976
_cell_angle_alpha   78.42636232
_cell_angle_beta   78.42636232
_cell_angle_gamma   146.58677099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2VCu2O7
_chemical_formula_sum   'Sr4 V2 Cu4 O14'
_cell_volume   355.96326042
_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
  Sr  Sr0  1  0.37376000  0.14996100  0.00695300  1.0
  Sr  Sr1  1  0.62790000  0.85125300  0.02661200  1.0
  Sr  Sr2  1  0.85125300  0.62790000  0.02661200  1.0
  Sr  Sr3  1  0.14996100  0.37376000  0.00695300  1.0
  V  V4  1  0.83106400  0.83106400  0.37036200  1.0
  V  V5  1  0.18980300  0.18980300  0.52068000  1.0
  Cu  Cu6  1  0.43626300  0.05841900  0.52401700  1.0
  Cu  Cu7  1  0.56442000  0.94292100  0.51197300  1.0
  Cu  Cu8  1  0.94292100  0.56442000  0.51197300  1.0
  Cu  Cu9  1  0.05841900  0.43626300  0.52401700  1.0
  O  O10  1  0.13292800  0.13292800  0.21161300  1.0
  O  O11  1  0.86039100  0.86039100  0.99971600  1.0
  O  O12  1  0.67582500  0.32518500  0.02064200  1.0
  O  O13  1  0.32720400  0.67642000  0.51408300  1.0
  O  O14  1  0.67642000  0.32720400  0.51408300  1.0
  O  O15  1  0.32518500  0.67582500  0.02064200  1.0
  O  O16  1  0.17153500  0.82761700  0.02197600  1.0
  O  O17  1  0.82937900  0.17115000  0.51498100  1.0
  O  O18  1  0.17115000  0.82937900  0.51498100  1.0
  O  O19  1  0.82761700  0.17153500  0.02197600  1.0
  O  O20  1  0.75215100  0.63521400  0.59819000  1.0
  O  O21  1  0.23699600  0.36341600  0.48520800  1.0
  O  O22  1  0.36341600  0.23699600  0.48520800  1.0
  O  O23  1  0.63521400  0.75215100  0.59819000  1.0

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