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SrCuN

Elasticity Data ELA

MP-ID: mp-21609 · Space group: Pnma (#62)

Basic Information

Formula
SrCuN
MP-ID
mp-21609
Elements
3
Sites
36
Density
5.1343
g/cm³
Volume
641.05
ų
Cell a
5.3647
Å
Cell b
9.0427
Å
Cell c
13.2143
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.39 4.3560 1.1 (1,1,1)
20.76 4.2779 3.5 (0,2,1)
23.52 3.7828 3.2 (1,1,2)
25.77 3.4573 2.9 (1,2,0)
28.01 3.1860 22.8 (1,1,3)
28.29 3.1551 13.8 (0,2,3)
33.36 2.6860 63.2 (1,1,4)
33.41 2.6824 45.3 (2,0,0)
33.60 2.6674 27.3 (0,2,4)
34.12 2.6279 100.0 (1,3,0)
34.81 2.5774 3.8 (1,3,1)
39.29 2.2933 23.0 (1,1,5)
39.50 2.2817 6.1 (0,2,5)
40.98 2.2024 1.5 (0,0,6)
42.25 2.1389 1.0 (0,4,2)
44.32 2.0436 14.5 (2,2,3)
45.08 2.0113 1.7 (0,4,3)
48.11 1.8914 24.9 (2,2,4)
48.81 1.8657 10.6 (0,4,4)
52.37 1.7472 7.9 (1,1,7)
52.53 1.7420 2.3 (0,2,7)
52.66 1.7380 6.6 (2,2,5)
53.33 1.7179 7.4 (0,4,5)
56.46 1.6298 2.2 (3,1,3)
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Energy Properties

Formation Energy/atom
-0.55510
eV/atom
Energy/atom
-12.26217
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2622
eV/atom
Volume/atom
17.81
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.265
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
67.221
GPa
GVRH
34.378
GPa
Young's Modulus E
88.113
GPa
Poisson Ratio ν
0.282
Pugh Ratio K/G
1.955
Vickers Hardness Est.
4.228
GPa
Ductility
Brittle
Anisotropy
0.176
Lame λ
44.302
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1760
Homogeneous Poisson ν
0.2820
Debye Temperature
422.9
K
Sound Velocity
2,883.7
m/s
Homogeneity
0.2820

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-21609
Reference Citation

The crystal structure and related material properties of SrCuN were obtained from the Materials Project database (MP-ID: mp-21609, 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_SrCuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36473302
_cell_length_b   9.04270999
_cell_length_c   13.21425380
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCuN
_chemical_formula_sum   'Sr12 Cu12 N12'
_cell_volume   641.04624476
_cell_formula_units_Z   12
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  0.00369307  0.02029969  0.25000000  1.0
  Sr  Sr1  1  0.50369307  0.47970031  0.75000000  1.0
  Sr  Sr2  1  0.49630693  0.52029969  0.25000000  1.0
  Sr  Sr3  1  0.99630693  0.97970031  0.75000000  1.0
  Sr  Sr4  1  0.01648345  0.33882264  0.08629186  1.0
  Sr  Sr5  1  0.51648345  0.16117736  0.91370814  1.0
  Sr  Sr6  1  0.98351655  0.66117736  0.91370814  1.0
  Sr  Sr7  1  0.48351655  0.83882264  0.41370814  1.0
  Sr  Sr8  1  0.98351655  0.66117736  0.58629186  1.0
  Sr  Sr9  1  0.01648345  0.33882264  0.41370814  1.0
  Sr  Sr10  1  0.51648345  0.16117736  0.58629186  1.0
  Sr  Sr11  1  0.48351655  0.83882264  0.08629186  1.0
  Cu  Cu12  1  0.51536064  0.17555452  0.15726015  1.0
  Cu  Cu13  1  -0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu14  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu15  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu16  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu17  1  0.01536064  0.32444548  0.84273985  1.0
  Cu  Cu18  1  0.98463936  0.67555452  0.15726015  1.0
  Cu  Cu19  1  0.48463936  0.82444548  0.65726015  1.0
  Cu  Cu20  1  0.48463936  0.82444548  0.84273985  1.0
  Cu  Cu21  1  0.51536064  0.17555452  0.34273985  1.0
  Cu  Cu22  1  0.01536064  0.32444548  0.65726015  1.0
  Cu  Cu23  1  0.98463936  0.67555452  0.34273985  1.0
  N  N24  1  0.73931778  0.58695835  0.41969528  1.0
  N  N25  1  0.71267785  0.74366602  0.75000000  1.0
  N  N26  1  0.21267785  0.75633398  0.25000000  1.0
  N  N27  1  0.78732215  0.24366602  0.75000000  1.0
  N  N28  1  0.28732215  0.25633398  0.25000000  1.0
  N  N29  1  0.76068222  0.08695835  0.41969528  1.0
  N  N30  1  0.26068222  0.41304165  0.58030472  1.0
  N  N31  1  0.73931778  0.58695835  0.08030472  1.0
  N  N32  1  0.23931778  0.91304165  0.91969528  1.0
  N  N33  1  0.23931778  0.91304165  0.58030472  1.0
  N  N34  1  0.26068222  0.41304165  0.91969528  1.0
  N  N35  1  0.76068222  0.08695835  0.08030472  1.0
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