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Sr(CuO)2

Elasticity Data ELA

MP-ID: mp-13900 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sr(CuO)2
MP-ID
mp-13900
Elements
3
Sites
10
Density
5.6110
g/cm³
Volume
146.03
ų
Cell a
5.4510
Å
Cell b
5.4510
Å
Cell c
6.2457
Å
α Angle
115.87
°
β Angle
115.87
°
γ Angle
90.00
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.61 4.7670 1.1 (1,0,-1)
29.45 3.0329 20.2 (1,-1,1)
31.87 2.8081 100.0 (1,0,-2)
32.86 2.7255 39.6 (2,0,-1)
37.74 2.3835 52.2 (2,0,-2)
37.74 2.3835 17.4 (0,2,-2)
38.03 2.3661 46.1 (2,-1,-1)
38.03 2.3661 76.9 (2,1,-1)
49.28 1.8492 7.1 (1,0,-3)
49.28 1.8492 21.4 (1,0,2)
49.97 1.8250 5.5 (2,0,-3)
49.97 1.8250 16.5 (2,0,1)
56.58 1.6266 3.0 (3,-1,-2)
56.58 1.6266 5.0 (3,1,-1)
58.05 1.5890 12.7 (3,0,-3)
58.05 1.5890 4.2 (0,3,-3)
61.11 1.5165 13.3 (2,-2,-2)
61.11 1.5165 26.7 (2,2,-4)
61.11 1.5165 13.3 (2,-2,2)
61.51 1.5077 1.6 (1,-1,-3)
61.51 1.5077 1.6 (1,1,2)
62.12 1.4943 27.5 (3,-2,-1)
66.61 1.4041 5.8 (2,0,-4)
66.61 1.4041 5.8 (0,2,-4)
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Energy Properties

Formation Energy/atom
-1.66239
eV/atom
Energy/atom
-5.61975
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2850
eV/atom
Volume/atom
14.60
ų
c/a Ratio
1.1458

Electronic Properties

Metallic
Non-metal
Band Gap
1.816
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
68.022
GPa
GVRH
26.331
GPa
Young's Modulus E
69.965
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.583
Vickers Hardness Est.
1.464
GPa
Ductility
Brittle
Anisotropy
0.946
Lame λ
50.468
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9460
Homogeneous Poisson ν
0.3290
Debye Temperature
368.9
K
Sound Velocity
2,428.6
m/s
Homogeneity
0.3290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13900
Reference Citation

The crystal structure and related material properties of Sr(CuO)2 were obtained from the Materials Project database (MP-ID: mp-13900, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sr(CuO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45096050
_cell_length_b   5.45096009
_cell_length_c   6.24573346
_cell_angle_alpha   115.87279586
_cell_angle_beta   115.87280996
_cell_angle_gamma   89.99999957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(CuO)2
_chemical_formula_sum   'Sr2 Cu4 O4'
_cell_volume   146.02556235
_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  0.62500000  0.37500000  0.25000000  1.0
  Sr  Sr1  1  0.37500000  0.62500000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu4  1  -0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O6  1  0.12522499  0.37522499  0.25044998  1.0
  O  O7  1  0.37522499  0.12522499  0.75044998  1.0
  O  O8  1  0.87477501  0.62477501  0.74955002  1.0
  O  O9  1  0.62477501  0.87477501  0.24955002  1.0
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