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HEAS Data Platform · Materials Science Database

Sr4ZrN4

Elasticity Data ELA

MP-ID: mp-1029580 · Space group: P-1 (#2)

Basic Information

Formula
Sr4ZrN4
MP-ID
mp-1029580
Elements
3
Sites
18
Density
4.6167
g/cm³
Volume
358.05
ų
Cell a
6.4742
Å
Cell b
6.4708
Å
Cell c
9.7591
Å
α Angle
71.15
°
β Angle
80.41
°
γ Angle
67.92
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
9.59 9.2232 4.3 (0,0,1)
14.79 5.9914 3.1 (1,0,0)
15.67 5.6549 7.9 (0,1,1)
20.41 4.3523 2.5 (0,1,-1)
20.98 4.2342 1.1 (0,1,2)
21.75 4.0870 2.1 (1,1,2)
22.22 4.0013 3.4 (1,1,-1)
23.73 3.7487 3.8 (1,0,2)
27.82 3.2069 5.0 (1,2,1)
28.05 3.1812 3.0 (0,1,-2)
28.05 3.1808 1.4 (1,-1,1)
28.06 3.1801 1.4 (2,1,1)
28.76 3.1039 22.5 (0,1,3)
29.08 3.0711 67.5 (1,1,3)
29.27 3.0513 1.5 (1,-1,-2)
29.68 3.0104 100.0 (1,1,-2)
29.81 2.9970 93.3 (0,2,1)
29.82 2.9957 96.8 (2,0,0)
30.93 2.8907 3.2 (2,1,2)
32.03 2.7943 1.3 (1,0,3)
33.39 2.6836 83.4 (2,2,1)
33.90 2.6444 83.5 (1,-1,2)
34.02 2.6353 1.4 (1,2,-1)
34.08 2.6305 3.2 (1,2,3)
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Energy Properties

Formation Energy/atom
-1.13808
eV/atom
Energy/atom
-14.45446
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4545
eV/atom
Volume/atom
19.89
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.859
eV
Direct Gap
No
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
71.003
GPa
GVRH
28.485
GPa
Young's Modulus E
75.375
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.493
Vickers Hardness Est.
1.874
GPa
Ductility
Brittle
Anisotropy
1.551
Lame λ
52.013
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.444

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5510
Homogeneous Poisson ν
0.3230
Debye Temperature
458.8
K
Sound Velocity
2,782.8
m/s
Homogeneity
0.3230

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029580
Reference Citation

The crystal structure and related material properties of Sr4ZrN4 were obtained from the Materials Project database (MP-ID: mp-1029580, 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_Sr4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47418811
_cell_length_b   6.47078983
_cell_length_c   9.75904700
_cell_angle_alpha   71.14513059
_cell_angle_beta   80.41206137
_cell_angle_gamma   67.91867478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4ZrN4
_chemical_formula_sum   'Sr8 Zr2 N8'
_cell_volume   358.04627880
_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  0.74200220  0.60735226  0.18314944  1.0
  Sr  Sr1  1  0.25799780  0.39264774  0.81685056  1.0
  Sr  Sr2  1  0.75240934  0.24167918  0.98638148  1.0
  Sr  Sr3  1  0.24759066  0.75832082  0.01361852  1.0
  Sr  Sr4  1  0.73380724  0.47672095  0.57354518  1.0
  Sr  Sr5  1  0.26619276  0.52327905  0.42645482  1.0
  Sr  Sr6  1  0.23762232  0.95264588  0.60293013  1.0
  Sr  Sr7  1  0.76237768  0.04735412  0.39706987  1.0
  Zr  Zr8  1  0.71764583  0.84543444  0.76003123  1.0
  Zr  Zr9  1  0.28235417  0.15456556  0.23996877  1.0
  N  N10  1  0.97518215  0.69927272  0.61975101  1.0
  N  N11  1  0.02481785  0.30072728  0.38024899  1.0
  N  N12  1  0.85591938  0.84908467  0.93726056  1.0
  N  N13  1  0.14408062  0.15091533  0.06273944  1.0
  N  N14  1  0.51744596  0.63606306  0.80282654  1.0
  N  N15  1  0.48255404  0.36393694  0.19717346  1.0
  N  N16  1  0.48008587  0.82670982  0.37244377  1.0
  N  N17  1  0.51991413  0.17329018  0.62755623  1.0
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