Sr2YTaCu2O7

High-Entropy Materials HEA

MP-ID: mp-1046305 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2YTaCu2O7

MP-ID

mp-1046305

Elements

Sites

Density

6.0709

g/cm³

Volume

374.28

Å³

Cell a

12.5238

Cell b

12.5238

Cell c

5.5664

α Angle

77.56

β Angle

77.56

γ Angle

143.65

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
14.89	5.9494	29.6	(2,-2,0)
16.12	5.4980	15.8	(1,0,0)
16.36	5.4178	7.9	(1,0,1)
19.29	4.6025	25.5	(2,-1,0)
19.49	4.5551	4.7	(2,-1,1)
22.08	4.0259	2.7	(0,0,1)
22.42	3.9663	12.4	(3,-3,0)
23.33	3.8136	26.8	(1,-1,1)
23.98	3.7113	14.3	(2,0,1)
24.45	3.6404	22.6	(3,-2,0)
24.61	3.6168	2.1	(3,-2,1)
26.74	3.3343	55.6	(2,-2,1)
27.31	3.2652	37.4	(3,-1,1)
30.04	2.9747	12.7	(4,-4,0)
30.69	2.9131	8.2	(4,-3,0)
30.82	2.9010	1.3	(4,-3,1)
31.67	2.8255	64.6	(1,1,0)
31.67	2.8254	100.0	(3,-3,1)
32.16	2.7831	75.4	(4,-2,1)
32.18	2.7819	82.2	(1,1,2)
33.07	2.7089	2.0	(2,0,2)
35.39	2.5360	8.2	(1,0,-1)
35.63	2.5200	2.8	(3,-1,2)
36.29	2.4756	17.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-2.61538

eV/atom

Energy/atom

-7.58423

eV/atom

Energy above Hull

0.2926

eV/atom

Uncorrected Energy

-7.2143

eV/atom

Volume/atom

14.40

Å³

c/a Ratio

0.4445

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

8.4926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0506

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnvp aaaeamwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046305

Reference Citation

The crystal structure and related material properties of Sr2YTaCu2O7 were obtained from the Materials Project database (MP-ID: mp-1046305, 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_Sr2YTaCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.52375072
_cell_length_b   12.52375072
_cell_length_c   5.56640171
_cell_angle_alpha   77.56013900
_cell_angle_beta   77.56013900
_cell_angle_gamma   143.64842206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YTaCu2O7
_chemical_formula_sum   'Sr4 Y2 Ta2 Cu4 O14'
_cell_volume   374.28205397
_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  0.38598200  0.16008700  0.98235500  1.0
  Sr  Sr1  1  0.61371300  0.83512200  0.03061400  1.0
  Sr  Sr2  1  0.83512200  0.61371300  0.03061400  1.0
  Sr  Sr3  1  0.16008700  0.38598200  0.98235500  1.0
  Y  Y4  1  0.99719200  0.49957700  0.01430800  1.0
  Y  Y5  1  0.49957700  0.99719200  0.01430800  1.0
  Ta  Ta6  1  0.82950200  0.82950200  0.44775200  1.0
  Ta  Ta7  1  0.16153500  0.16153500  0.52851200  1.0
  Cu  Cu8  1  0.43537200  0.05477300  0.51857500  1.0
  Cu  Cu9  1  0.05477300  0.43537200  0.51857500  1.0
  Cu  Cu10  1  0.56120300  0.94217500  0.51148100  1.0
  Cu  Cu11  1  0.94217500  0.56120300  0.51148100  1.0
  O  O12  1  0.18822900  0.18822900  0.14269900  1.0
  O  O13  1  0.90796400  0.90796400  0.02246900  1.0
  O  O14  1  0.67045700  0.29261000  0.01710500  1.0
  O  O15  1  0.32984900  0.70321700  0.48050500  1.0
  O  O16  1  0.70321700  0.32984900  0.48050500  1.0
  O  O17  1  0.29261000  0.67045700  0.01710500  1.0
  O  O18  1  0.20278000  0.83067900  0.01465600  1.0
  O  O19  1  0.79030200  0.16320800  0.55698800  1.0
  O  O20  1  0.16320800  0.79030200  0.55698800  1.0
  O  O21  1  0.83067900  0.20278000  0.01465600  1.0
  O  O22  1  0.74564100  0.60854600  0.63559700  1.0
  O  O23  1  0.22193600  0.36347400  0.46118100  1.0
  O  O24  1  0.36347400  0.22193600  0.46118100  1.0
  O  O25  1  0.60854600  0.74564100  0.63559700  1.0

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