NaSi2N3

Elasticity Data ELA

MP-ID: mp-8973 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

NaSi2N3

MP-ID

mp-8973

Elements

Sites

Density

3.1836

g/cm³

Volume

126.42

Å³

Cell a

4.8735

Cell b

5.4657

Cell c

5.4657

α Angle

119.74

β Angle

90.00

γ Angle

90.00

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.70	4.7459	13.5	(0,1,-1,0)
18.77	4.7271	29.2	(0,1,-1,-1)
26.21	3.4001	22.8	(1,1,-2,0)
32.64	2.7437	31.6	(0,1,-1,1)
32.77	2.7328	87.8	(0,2,-2,-1)
36.89	2.4368	91.5	(2,0,-2,0)
37.62	2.3908	87.1	(1,1,-2,1)
37.74	2.3836	100.0	(1,2,-3,-1)
37.92	2.3729	3.4	(0,2,-2,0)
38.07	2.3636	10.9	(0,2,-2,-2)
41.70	2.1659	2.6	(2,1,-3,-1)
42.37	2.1335	19.1	(1,2,-3,0)
50.07	1.8219	15.1	(2,1,-3,1)
50.16	1.8187	29.1	(2,2,-4,-1)
51.00	1.7907	1.7	(0,3,-3,-1)
51.09	1.7877	4.1	(0,3,-3,-2)
53.93	1.7000	2.3	(2,2,-4,0)
54.05	1.6966	6.0	(2,2,-4,-2)
54.60	1.6809	1.6	(1,3,-4,-1)
54.69	1.6783	3.4	(1,3,-4,-2)
58.33	1.5820	37.1	(0,3,-3,0)
58.58	1.5757	18.1	(0,3,-3,-3)
60.21	1.5370	2.4	(3,1,-4,0)
61.64	1.5047	3.5	(1,3,-4,0)

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Energy Properties

Formation Energy/atom

-1.25540

eV/atom

Energy/atom

-9.33839

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3384

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

1.1215

Electronic Properties

Metallic

Non-metal

Band Gap

4.183

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

186.672

GPa

G_VRH

116.130

GPa

Young's Modulus E

288.553

GPa

Poisson Ratio ν

0.242

Pugh Ratio K/G

1.607

Vickers Hardness Est.

15.529

GPa

Ductility

Ductile

Anisotropy

0.282

Lame λ

109.252

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.833

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2820

Homogeneous Poisson ν

0.2420

Debye Temperature

909.5

Sound Velocity

6,699.3

m/s

Homogeneity

0.2420

Related Tasks

Related computation task IDs (6)

aaabnehp aaaclsrm aaaelosp aaaenotm aaaezoun aaafseux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8973

Reference Citation

The crystal structure and related material properties of NaSi2N3 were obtained from the Materials Project database (MP-ID: mp-8973, 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_NaSi2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87350679
_cell_length_b   5.46567508
_cell_length_c   5.46567488
_cell_angle_alpha   119.73761084
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSi2N3
_chemical_formula_sum   'Na2 Si4 N6'
_cell_volume   126.41599522
_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  0.48366118  0.66413958  0.66413958  1.0
  Na  Na1  1  0.98366118  0.33586042  0.33586042  1.0
  Si  Si2  1  0.01219840  0.01680361  0.67533514  1.0
  Si  Si3  1  0.51219840  0.98319639  0.32466486  1.0
  Si  Si4  1  0.51219840  0.32466486  0.98319639  1.0
  Si  Si5  1  0.01219840  0.67533514  0.01680361  1.0
  N  N6  1  0.96954158  0.77334974  0.77334974  1.0
  N  N7  1  0.46954158  0.22665026  0.22665026  1.0
  N  N8  1  0.35970022  0.65553072  0.09382044  1.0
  N  N9  1  0.35970022  0.09382044  0.65553072  1.0
  N  N10  1  0.85970022  0.90617956  0.34446928  1.0
  N  N11  1  0.85970022  0.34446928  0.90617956  1.0

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