Basic Information
Formula
Sr2Cu2O3
MP-ID
mp-8806
Elements
3
Sites
7
Density
3.3023
g/cm³
Volume
176.16
ų
Cell a
9.3289
Å
Cell b
7.6062
Å
Cell c
6.1504
Å
α Angle
84.69
°
β Angle
54.28
°
γ Angle
41.03
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.10 | 7.3162 | 100.0 | (1,1,0) |
| 15.31 | 5.7880 | 12.4 | (1,0,1) |
| 19.56 | 4.5392 | 1.9 | (2,1,1) |
| 23.52 | 3.7819 | 8.2 | (1,0,0) |
| 28.87 | 3.0923 | 27.7 | (3,2,1) |
| 29.25 | 3.0531 | 21.6 | (2,1,0) |
| 30.90 | 2.8940 | 2.7 | (2,0,2) |
| 32.23 | 2.7776 | 37.3 | (2,0,1) |
| 36.86 | 2.4387 | 1.1 | (3,3,0) |
| 38.40 | 2.3440 | 25.2 | (3,2,0) |
| 39.71 | 2.2696 | 10.6 | (4,2,2) |
| 40.12 | 2.2474 | 5.8 | (4,3,1) |
| 43.51 | 2.0800 | 10.4 | (0,1,1) |
| 44.55 | 2.0340 | 1.8 | (4,2,1) |
| 45.33 | 2.0007 | 6.7 | (1,0,-1) |
| 46.39 | 1.9575 | 1.4 | (1,-1,0) |
| 47.10 | 1.9293 | 8.1 | (3,0,3) |
| 48.73 | 1.8686 | 6.5 | (4,1,2) |
| 48.82 | 1.8655 | 5.2 | (4,1,3) |
| 48.84 | 1.8649 | 2.8 | (5,3,2) |
| 49.86 | 1.8291 | 5.0 | (4,4,0) |
| 53.06 | 1.7259 | 9.8 | (3,1,0) |
| 54.31 | 1.6890 | 1.1 | (2,-1,1) |
| 54.59 | 1.6812 | 2.1 | (5,3,1) |
Energy Properties
Formation Energy/atom
-1.52788
eV/atom
Energy/atom
-5.30319
eV/atom
Energy above Hull
0.5604
eV/atom
Uncorrected Energy
-5.0088
eV/atom
Volume/atom
25.17
ų
c/a Ratio
0.6593
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0162
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.748%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0598
smaller = more stable mixing
VEC
5.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8806
Reference Citation
The crystal structure and related material properties of Sr2Cu2O3 were obtained from the Materials Project database (MP-ID: mp-8806, 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_Sr2Cu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32885823
_cell_length_b 7.60616626
_cell_length_c 6.15035205
_cell_angle_alpha 84.69342135
_cell_angle_beta 54.27637594
_cell_angle_gamma 41.03020271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu2O3
_chemical_formula_sum 'Sr2 Cu2 O3'
_cell_volume 176.16126300
_cell_formula_units_Z 1
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 0.39037800 0.39037800 0.60962200 1.0
Sr Sr1 1 0.60962200 0.60962200 0.39037800 1.0
Cu Cu2 1 0.82992300 0.17007700 0.82992300 1.0
Cu Cu3 1 0.17007700 0.82992300 0.17007700 1.0
O O4 1 0.33800200 0.66199800 0.33800200 1.0
O O5 1 0.66199800 0.33800200 0.66199800 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
