Sr2YCu2BiO7

High-Entropy Materials HEA

MP-ID: mp-1046226 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YCu2BiO7

MP-ID

mp-1046226

Elements

Sites

Density

6.3706

g/cm³

Volume

371.29

Å³

Cell a

13.1876

Cell b

13.1876

Cell c

13.1876

α Angle

156.30

β Angle

156.22

γ Angle

33.82

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

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
7.01	12.6175	1.8	(1,1,-1)
14.04	6.3087	11.8	(2,2,-2)
21.12	4.2058	8.6	(3,3,-3)
23.19	3.8358	5.5	(0,0,1)
24.25	3.6699	29.5	(1,1,0)
27.21	3.2775	38.7	(2,2,-1)
28.29	3.1544	9.3	(4,4,-4)
31.57	2.8341	100.0	(3,3,-2)
32.97	2.7168	37.8	(1,-1,1)
33.08	2.7078	36.9	(1,-1,-1)
33.75	2.6560	3.1	(2,0,0)
33.86	2.6475	3.4	(0,2,0)
35.58	2.5235	16.4	(5,5,-5)
35.99	2.4953	1.6	(3,1,-1)
36.10	2.4883	2.2	(1,3,-1)
36.89	2.4364	10.9	(4,4,-3)
39.58	2.2768	1.3	(2,4,-2)
42.90	2.1082	13.3	(5,5,-4)
43.01	2.1029	3.9	(6,6,-6)
43.99	2.0586	12.7	(5,3,-3)
44.08	2.0546	12.5	(3,5,-3)
47.40	1.9179	38.2	(0,0,2)
49.28	1.8490	6.5	(6,4,-4)
49.37	1.8461	6.4	(4,6,-4)

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Energy Properties

Formation Energy/atom

-2.31698

eV/atom

Energy/atom

-6.67222

eV/atom

Energy above Hull

0.0432

eV/atom

Uncorrected Energy

-6.3023

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

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

4.2007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0212

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.497

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnsr aaadaetc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046226

Reference Citation

The crystal structure and related material properties of Sr2YCu2BiO7 were obtained from the Materials Project database (MP-ID: mp-1046226, 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_Sr2YCu2BiO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.18762605
_cell_length_b   13.18762605
_cell_length_c   13.18762605
_cell_angle_alpha   156.30244697
_cell_angle_beta   156.22226823
_cell_angle_gamma   33.81938624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCu2BiO7
_chemical_formula_sum   'Sr4 Y2 Cu4 Bi2 O14'
_cell_volume   371.28943165
_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  0.63611800  0.65912300  0.01754500  1.0
  Sr  Sr1  1  0.36388200  0.38142800  0.02300600  1.0
  Sr  Sr2  1  0.14157800  0.15912300  0.02300600  1.0
  Sr  Sr3  1  0.85842200  0.88142800  0.01754500  1.0
  Y  Y4  1  0.00000000  0.01755300  0.01755300  1.0
  Y  Y5  1  0.50000000  0.51755300  0.01755300  1.0
  Cu  Cu6  1  0.56680300  0.08562900  0.51991200  1.0
  Cu  Cu7  1  0.43319700  0.95310900  0.51882600  1.0
  Cu  Cu8  1  0.06571700  0.58562900  0.51882600  1.0
  Cu  Cu9  1  0.93428300  0.45310900  0.51991200  1.0
  Bi  Bi10  1  0.25988900  0.73963700  0.49952600  1.0
  Bi  Bi11  1  0.74011100  0.23963700  0.47974800  1.0
  O  O12  1  0.65733000  0.83304700  0.99037700  1.0
  O  O13  1  0.34267000  0.33304700  0.17571700  1.0
  O  O14  1  0.80186400  0.82058800  0.50801900  1.0
  O  O15  1  0.19813600  0.70615500  0.01872400  1.0
  O  O16  1  0.81256900  0.32058800  0.01872400  1.0
  O  O17  1  0.18743100  0.20615500  0.50801900  1.0
  O  O18  1  0.31384500  0.33390200  0.53012500  1.0
  O  O19  1  0.68615500  0.21628000  0.02005800  1.0
  O  O20  1  0.30377700  0.83390200  0.02005800  1.0
  O  O21  1  0.69622300  0.71628000  0.53012500  1.0
  O  O22  1  0.15666400  0.69023000  0.52696500  1.0
  O  O23  1  0.84333600  0.37030100  0.53356700  1.0
  O  O24  1  0.66326600  0.19023000  0.53356700  1.0
  O  O25  1  0.33673400  0.87030100  0.52696500  1.0

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