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Sr2CuC(NO)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1021672 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2CuC(NO)2
MP-ID
mp-1021672
Elements
5
Sites
8
Density
4.2854
g/cm³
Volume
120.44
ų
Cell a
3.8375
Å
Cell b
3.8375
Å
Cell c
8.1785
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.82 8.1785 82.4 (0,0,1)
21.73 4.0892 3.0 (0,0,2)
23.18 3.8375 9.0 (1,0,0)
31.98 2.7983 100.0 (1,0,2)
33.01 2.7135 55.4 (1,1,0)
34.84 2.5754 4.0 (1,1,1)
39.87 2.2610 14.7 (1,1,2)
40.59 2.2224 39.2 (1,0,3)
44.30 2.0446 7.2 (0,0,4)
47.26 1.9232 2.5 (1,1,3)
47.38 1.9187 29.9 (2,0,0)
48.75 1.8680 7.9 (2,0,1)
50.58 1.8045 1.0 (1,0,4)
52.70 1.7370 1.6 (2,0,2)
53.39 1.7162 2.7 (2,1,0)
56.24 1.6357 5.8 (0,0,5)
56.34 1.6329 6.8 (1,1,4)
58.31 1.5825 34.2 (2,1,2)
61.64 1.5047 3.2 (1,0,5)
64.12 1.4523 18.8 (2,1,3)
66.78 1.4009 8.5 (1,1,5)
66.87 1.3991 7.8 (2,0,4)
69.25 1.3567 8.7 (2,2,0)
70.34 1.3385 2.4 (2,2,1)
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Energy Properties

Formation Energy/atom
-1.41839
eV/atom
Energy/atom
-6.82933
eV/atom
Energy above Hull
0.2651
eV/atom
Uncorrected Energy
-6.6576
eV/atom
Volume/atom
15.05
ų
c/a Ratio
2.1312

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0070
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

KVRH
76.475
GPa
GVRH
35.049
GPa
Young's Modulus E
91.213
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.182
Vickers Hardness Est.
3.430
GPa
Ductility
Brittle
Anisotropy
1.758
Lame λ
53.109
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.250
Element Family
Alkali-AlkEarth
Solute Fraction
0.750
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.9664
J/mol·K
Ω Parameter
2.0066
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9656
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.072
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9690
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7580
Homogeneous Poisson ν
0.3010
Debye Temperature
555.5
K
Sound Velocity
3,194.9
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021672
Reference Citation

The crystal structure and related material properties of Sr2CuC(NO)2 were obtained from the Materials Project database (MP-ID: mp-1021672, 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_Sr2CuC(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83744900
_cell_length_b   3.83744900
_cell_length_c   8.17844800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuC(NO)2
_chemical_formula_sum   'Sr2 Cu1 C1 N2 O2'
_cell_volume   120.43594651
_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  0.50000000  0.50000000  0.71237900  1.0
  Sr  Sr1  1  0.50000000  0.50000000  0.28762100  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.50000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.00000000  0.00000000  0.84776700  1.0
  N  N5  1  0.00000000  0.00000000  0.15223300  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.50000000  0.00000000  0.50000000  1.0
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