Sr2Cu2BiO7

High-Entropy Materials HEA

MP-ID: mp-1046272 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2Cu2BiO7

MP-ID

mp-1046272

Elements

Sites

Density

5.6651

g/cm³

Volume

365.40

Å³

Cell a

14.2433

Cell b

14.2433

Cell c

14.2433

α Angle

159.26

β Angle

159.07

γ Angle

29.64

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
6.42	13.7697	94.7	(1,1,-1)
19.34	4.5899	31.0	(3,3,-3)
24.44	3.6425	20.5	(0,0,1)
25.29	3.5214	6.4	(1,1,0)
25.88	3.4424	3.9	(4,4,-4)
27.71	3.2197	100.0	(2,2,-1)
31.35	2.8532	75.9	(3,3,-2)
32.51	2.7539	33.7	(5,5,-5)
34.67	2.5873	29.4	(1,-1,1)
34.99	2.5641	28.5	(1,-1,-1)
35.30	2.5428	9.8	(2,0,0)
35.62	2.5208	9.7	(0,2,0)
35.89	2.5019	4.2	(4,4,-3)
37.43	2.4029	1.3	(1,3,-1)
39.26	2.2949	4.5	(6,6,-6)
40.00	2.2539	2.1	(4,2,-2)
40.29	2.2385	2.4	(2,4,-2)
41.09	2.1968	7.7	(5,5,-4)
43.77	2.0683	6.5	(5,3,-3)
44.04	2.0564	6.5	(3,5,-3)
46.79	1.9417	14.6	(6,6,-5)
48.26	1.8857	21.5	(6,4,-4)
48.51	1.8766	21.0	(4,6,-4)
50.08	1.8213	30.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.69702

eV/atom

Energy/atom

-5.87277

eV/atom

Energy above Hull

0.1511

eV/atom

Uncorrected Energy

-5.4720

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0258

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005540

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

20.0356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9862

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnve aaadrxai aaaeaxpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046272

Reference Citation

The crystal structure and related material properties of Sr2Cu2BiO7 were obtained from the Materials Project database (MP-ID: mp-1046272, 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_Sr2Cu2BiO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.24332192
_cell_length_b   14.24332192
_cell_length_c   14.24332192
_cell_angle_alpha   159.25775637
_cell_angle_beta   159.06803414
_cell_angle_gamma   29.63552964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cu2BiO7
_chemical_formula_sum   'Sr4 Cu4 Bi2 O14'
_cell_volume   365.40447016
_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  0.64138200  0.61772300  0.97671500  1.0
  Sr  Sr1  1  0.35861800  0.33533300  0.97634100  1.0
  Sr  Sr2  1  0.14100800  0.11772300  0.97634100  1.0
  Sr  Sr3  1  0.85899200  0.83533300  0.97671500  1.0
  Cu  Cu4  1  0.56158300  0.03878800  0.47855000  1.0
  Cu  Cu5  1  0.43841700  0.91696600  0.47720500  1.0
  Cu  Cu6  1  0.06023900  0.53878800  0.47720500  1.0
  Cu  Cu7  1  0.93976100  0.41696600  0.47855000  1.0
  Bi  Bi8  1  0.23831900  0.75091700  0.48923600  1.0
  Bi  Bi9  1  0.76168100  0.25091700  0.51259800  1.0
  O  O10  1  0.81852200  0.67849800  0.99701900  1.0
  O  O11  1  0.18147800  0.17849800  0.85997600  1.0
  O  O12  1  0.32601400  0.30271700  0.47863800  1.0
  O  O13  1  0.67398600  0.15262400  0.97670300  1.0
  O  O14  1  0.32407900  0.80271700  0.97670300  1.0
  O  O15  1  0.67592100  0.65262400  0.47863800  1.0
  O  O16  1  0.82538700  0.80267400  0.47686900  1.0
  O  O17  1  0.17461300  0.65148200  0.97728700  1.0
  O  O18  1  0.82580500  0.30267400  0.97728700  1.0
  O  O19  1  0.17419500  0.15148200  0.47686900  1.0
  O  O20  1  0.17703400  0.64487300  0.48047000  1.0
  O  O21  1  0.82296600  0.30343600  0.46783800  1.0
  O  O22  1  0.66440200  0.14487300  0.46783800  1.0
  O  O23  1  0.33559800  0.80343600  0.48047000  1.0

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