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Na3OsN2

Elasticity Data ELA

MP-ID: mp-1029595 · Space group: P2_1/c (#14)

Basic Information

Formula
Na3OsN2
MP-ID
mp-1029595
Elements
3
Sites
24
Density
4.5520
g/cm³
Volume
419.09
ų
Cell a
8.7716
Å
Cell b
5.7335
Å
Cell c
9.0922
Å
α Angle
66.42
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
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
14.66 6.0415 83.5 (1,0,1)
16.87 5.2548 52.1 (0,1,0)
18.90 4.6962 100.0 (1,1,1)
19.69 4.5078 38.8 (1,1,0)
20.25 4.3858 4.7 (2,0,0)
21.26 4.1784 56.2 (0,1,2)
22.91 3.8811 41.8 (2,0,1)
23.58 3.7723 12.2 (1,1,2)
23.64 3.7636 42.6 (1,0,2)
25.87 3.4435 2.5 (2,1,1)
29.57 3.0207 1.3 (2,0,2)
31.09 2.8763 58.1 (2,1,-1)
31.50 2.8397 2.8 (1,1,3)
32.20 2.7801 32.5 (0,2,2)
32.32 2.7697 3.9 (0,1,-2)
32.45 2.7590 10.3 (3,0,1)
33.00 2.7145 11.2 (1,2,1)
33.85 2.6481 20.2 (1,0,3)
33.94 2.6412 21.5 (1,1,-2)
34.13 2.6274 4.2 (0,2,0)
34.66 2.5879 6.5 (3,1,1)
35.12 2.5550 47.6 (3,1,0)
35.67 2.5169 14.9 (1,2,0)
36.27 2.4769 50.0 (2,1,3)
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Energy Properties

Formation Energy/atom
-0.07400
eV/atom
Energy/atom
-13.72987
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-5.3559
eV/atom
Volume/atom
17.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.687
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
41.387
GPa
GVRH
20.467
GPa
Young's Modulus E
52.712
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.022
Vickers Hardness Est.
2.131
GPa
Ductility
Brittle
Anisotropy
0.547
Lame λ
27.742
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5470
Homogeneous Poisson ν
0.2880
Debye Temperature
271.3
K
Sound Velocity
2,364.8
m/s
Homogeneity
0.2880

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029595
Reference Citation

The crystal structure and related material properties of Na3OsN2 were obtained from the Materials Project database (MP-ID: mp-1029595, 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_Na3OsN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77163600
_cell_length_b   5.73348400
_cell_length_c   9.09222039
_cell_angle_alpha   66.42108689
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3OsN2
_chemical_formula_sum   'Na12 Os4 N8'
_cell_volume   419.08910724
_cell_formula_units_Z   4
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  0.03680800  0.76376700  0.97377800  1.0
  Na  Na1  1  0.53680800  0.23623300  0.52622200  1.0
  Na  Na2  1  0.96319200  0.23623300  0.02622200  1.0
  Na  Na3  1  0.46319200  0.76376700  0.47377800  1.0
  Na  Na4  1  0.40604400  0.70643100  0.83847300  1.0
  Na  Na5  1  0.90604400  0.29356900  0.66152700  1.0
  Na  Na6  1  0.59395600  0.29356900  0.16152700  1.0
  Na  Na7  1  0.09395600  0.70643100  0.33847300  1.0
  Na  Na8  1  0.25356100  0.26096200  0.76272200  1.0
  Na  Na9  1  0.75356100  0.73903800  0.73727800  1.0
  Na  Na10  1  0.74643900  0.73903800  0.23727800  1.0
  Na  Na11  1  0.24643900  0.26096200  0.26272200  1.0
  Os  Os12  1  0.10985800  0.86244300  0.61498300  1.0
  Os  Os13  1  0.60985800  0.13755700  0.88501700  1.0
  Os  Os14  1  0.89014200  0.13755700  0.38501700  1.0
  Os  Os15  1  0.39014200  0.86244300  0.11498300  1.0
  N  N16  1  0.79085300  0.98639600  0.92930500  1.0
  N  N17  1  0.29085300  0.01360400  0.57069500  1.0
  N  N18  1  0.20914700  0.01360400  0.07069500  1.0
  N  N19  1  0.70914700  0.98639600  0.42930500  1.0
  N  N20  1  0.53427600  0.42295500  0.73422900  1.0
  N  N21  1  0.03427600  0.57704500  0.76577100  1.0
  N  N22  1  0.46572400  0.57704500  0.26577100  1.0
  N  N23  1  0.96572400  0.42295500  0.23422900  1.0
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