Navigation

HEAS Data Platform · Materials Science Database

NaRuN

Elasticity Data ELA

MP-ID: mp-1029313 · Space group: P6_3mc (#186)

Basic Information

Formula
NaRuN
MP-ID
mp-1029313
Elements
3
Sites
6
Density
5.0680
g/cm³
Volume
90.48
ų
Cell a
3.2297
Å
Cell b
3.2297
Å
Cell c
10.0159
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
17.71 5.0079 75.5 (0,0,0,2)
32.00 2.7970 28.5 (1,0,-1,0)
32.00 2.7970 14.3 (1,-1,0,0)
33.26 2.6939 4.8 (1,0,-1,1)
35.86 2.5040 26.2 (0,0,0,4)
36.81 2.4419 100.0 (1,0,-1,2)
42.15 2.1440 5.3 (1,0,-1,3)
48.82 1.8656 28.9 (1,0,-1,4)
55.01 1.6693 2.6 (0,0,0,6)
57.03 1.6148 21.4 (2,-1,-1,0)
60.21 1.5369 15.1 (2,-1,-1,2)
65.07 1.4334 20.2 (1,0,-1,6)
66.91 1.3985 5.2 (2,0,-2,0)
69.23 1.3571 7.0 (1,1,-2,4)
69.23 1.3571 13.9 (2,-1,-1,4)
69.83 1.3470 9.9 (2,0,-2,2)
69.83 1.3470 4.9 (2,-2,0,2)
76.01 1.2520 2.2 (0,0,0,8)
78.31 1.2210 7.2 (2,0,-2,4)
83.24 1.1606 1.6 (1,1,-2,6)
83.24 1.1606 3.3 (2,-1,-1,6)
84.85 1.1427 6.6 (1,0,-1,8)
Get direct link

Energy Properties

Formation Energy/atom
0.01175
eV/atom
Energy/atom
-12.69408
eV/atom
Energy above Hull
0.0860
eV/atom
Uncorrected Energy
-6.2700
eV/atom
Volume/atom
15.08
ų
c/a Ratio
3.1012

Electronic Properties

Metallic
Non-metal
Band Gap
0.409
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
94.744
GPa
GVRH
35.617
GPa
Young's Modulus E
94.953
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.660
Vickers Hardness Est.
2.148
GPa
Ductility
Brittle
Anisotropy
2.335
Lame λ
70.999
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 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
2.3350
Homogeneous Poisson ν
0.3330
Debye Temperature
358.3
K
Sound Velocity
2,973.8
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029313
Reference Citation

The crystal structure and related material properties of NaRuN were obtained from the Materials Project database (MP-ID: mp-1029313, 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_NaRuN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22966977
_cell_length_b   3.22966977
_cell_length_c   10.01584500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRuN
_chemical_formula_sum   'Na2 Ru2 N2'
_cell_volume   90.47622757
_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
  Na  Na0  1  0.33333300  0.66666700  0.26345900  1.0
  Na  Na1  1  0.66666700  0.33333300  0.76345900  1.0
  Ru  Ru2  1  0.00000000  0.00000000  0.01698000  1.0
  Ru  Ru3  1  0.00000000  0.00000000  0.51698000  1.0
  N  N4  1  0.66666700  0.33333300  0.06420300  1.0
  N  N5  1  0.33333300  0.66666700  0.56420300  1.0
Get direct link