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
tP
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 |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.250
Element Family
Alkali-AlkEarth
Solute Fraction
0.750
Interstitial Fraction
0.375
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
3D Crystal Structure Rendering
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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
