Sr2TiCu2O7

High-Entropy Materials HEA

MP-ID: mp-1046189 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2TiCu2O7

MP-ID

mp-1046189

Elements

Sites

Density

4.4711

g/cm³

Volume

343.32

Å³

Cell a

13.1498

Cell b

13.1498

Cell c

13.1498

α Angle

157.39

β Angle

156.85

γ Angle

32.58

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
14.03	6.3110	40.4	(2,2,-2)
19.86	4.4706	3.1	(2,1,-1)
21.12	4.2073	10.0	(3,3,-3)
24.14	3.6873	1.7	(0,0,1)
24.40	3.6480	4.4	(3,2,-2)
25.16	3.5394	31.4	(1,1,0)
28.03	3.1837	100.0	(2,2,-1)
28.28	3.1555	2.2	(4,4,-4)
30.01	2.9774	2.1	(4,3,-3)
32.28	2.7731	81.1	(3,3,-2)
33.98	2.6384	39.2	(1,-1,1)
34.81	2.5773	40.0	(1,-1,-1)
35.55	2.5252	1.6	(0,2,0)
35.56	2.5244	35.2	(5,5,-5)
36.93	2.4343	5.5	(3,1,-1)
37.51	2.3975	75.9	(4,4,-3)
37.70	2.3860	4.8	(1,3,-1)
38.50	2.3385	1.3	(1,0,1)
40.35	2.2353	2.6	(4,2,-2)
41.07	2.1977	2.5	(2,4,-2)
42.97	2.1049	1.3	(2,3,-1)
43.44	2.0830	2.0	(5,5,-4)
49.44	1.8437	48.2	(0,0,2)
50.00	1.8243	1.7	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.25607

eV/atom

Energy/atom

-6.76562

eV/atom

Energy above Hull

0.1298

eV/atom

Uncorrected Energy

-6.3649

eV/atom

Volume/atom

14.30

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

0.000300

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

0.1405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0201

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.389

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnrh aaaczupx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046189

Reference Citation

The crystal structure and related material properties of Sr2TiCu2O7 were obtained from the Materials Project database (MP-ID: mp-1046189, 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_Sr2TiCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.14983174
_cell_length_b   13.14983174
_cell_length_c   13.14983174
_cell_angle_alpha   157.39465762
_cell_angle_beta   156.85069448
_cell_angle_gamma   32.57813768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiCu2O7
_chemical_formula_sum   'Sr4 Ti2 Cu4 O14'
_cell_volume   343.31543795
_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  0.63258800  0.62430400  0.96951000  1.0
  Sr  Sr1  1  0.36741200  0.33692200  0.99171600  1.0
  Sr  Sr2  1  0.15479400  0.12430400  0.99171600  1.0
  Sr  Sr3  1  0.84520600  0.83692200  0.96951000  1.0
  Ti  Ti4  1  0.17919900  0.79513900  0.47433900  1.0
  Ti  Ti5  1  0.82080100  0.29513900  0.61594000  1.0
  Cu  Cu6  1  0.56274200  0.03833300  0.48057600  1.0
  Cu  Cu7  1  0.43725800  0.91783500  0.47559100  1.0
  Cu  Cu8  1  0.05775600  0.53833300  0.47559100  1.0
  Cu  Cu9  1  0.94224400  0.41783500  0.48057600  1.0
  O  O10  1  0.84914600  0.65987200  0.00901800  1.0
  O  O11  1  0.15085400  0.15987200  0.81072600  1.0
  O  O12  1  0.32567900  0.30329800  0.47921100  1.0
  O  O13  1  0.67432100  0.15353200  0.97762000  1.0
  O  O14  1  0.32408700  0.80329800  0.97762000  1.0
  O  O15  1  0.67591300  0.65353200  0.47921100  1.0
  O  O16  1  0.82757000  0.80524100  0.47839300  1.0
  O  O17  1  0.17243000  0.65082400  0.97767100  1.0
  O  O18  1  0.82684800  0.30524100  0.97767100  1.0
  O  O19  1  0.17315200  0.15082400  0.47839300  1.0
  O  O20  1  0.23087800  0.64212000  0.50143100  1.0
  O  O21  1  0.76912200  0.27055400  0.41124200  1.0
  O  O22  1  0.64068900  0.14212000  0.41124200  1.0
  O  O23  1  0.35931100  0.77055400  0.50143100  1.0

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