Na6MoN4

Elasticity Data ELA

MP-ID: mp-1029542 · Space group: P4_2/nmc (#137)

Materials Project API

Basic Information

Formula

Na6MoN4

MP-ID

mp-1029542

Elements

Sites

Density

2.9260

g/cm³

Volume

329.05

Å³

Cell a

7.5218

Cell b

7.5218

Cell c

5.8160

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/nmc

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
16.67	5.3187	43.2	(1,1,0)
19.29	4.6010	100.0	(1,0,1)
23.66	3.7609	17.0	(2,0,0)
28.26	3.1581	12.1	(2,0,1)
30.70	2.9119	100.0	(2,1,1)
30.75	2.9080	24.0	(0,0,2)
33.03	2.7123	3.2	(1,0,2)
33.70	2.6594	44.2	(2,2,0)
35.17	2.5515	30.9	(1,1,2)
39.12	2.3024	61.9	(3,0,1)
40.99	2.2016	1.3	(3,1,1)
41.03	2.1999	18.1	(2,1,2)
46.23	1.9637	1.1	(3,2,1)
46.26	1.9625	43.3	(2,2,2)
48.41	1.8805	28.4	(4,0,0)
48.49	1.8773	2.0	(1,0,3)
49.51	1.8411	16.9	(3,1,2)
51.55	1.7729	2.4	(3,3,0)
52.58	1.7407	15.1	(4,1,1)
54.10	1.6951	4.2	(3,2,2)
54.56	1.6819	7.8	(4,2,0)
54.64	1.6797	27.1	(2,1,3)
57.00	1.6157	1.2	(4,2,1)
58.45	1.5791	7.7	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.34543

eV/atom

Energy/atom

-5.09534

eV/atom

Energy above Hull

0.0374

eV/atom

Uncorrected Energy

-4.9641

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

0.7732

Electronic Properties

Metallic

Non-metal

Band Gap

1.369

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

54.672

GPa

G_VRH

37.513

GPa

Young's Modulus E

91.591

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.457

Vickers Hardness Est.

7.728

GPa

Ductility

Ductile

Anisotropy

0.055

Lame λ

29.663

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.364

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0550

Homogeneous Poisson ν

0.2210

Debye Temperature

478.6

Sound Velocity

3,961.9

m/s

Homogeneity

0.2210

Related Tasks

Related computation task IDs (3)

aaacgpbe aaaclrcu aaadyxtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029542

Reference Citation

The crystal structure and related material properties of Na6MoN4 were obtained from the Materials Project database (MP-ID: mp-1029542, 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_Na6MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52183300
_cell_length_b   7.52183300
_cell_length_c   5.81595500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6MoN4
_chemical_formula_sum   'Na12 Mo2 N8'
_cell_volume   329.05493728
_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  0.50000000  0.00000000  0.63741700  1.0
  Na  Na1  1  0.00000000  0.50000000  0.86258300  1.0
  Na  Na2  1  0.00000000  0.50000000  0.36258300  1.0
  Na  Na3  1  0.50000000  0.00000000  0.13741700  1.0
  Na  Na4  1  0.20639300  0.20639300  0.50000000  1.0
  Na  Na5  1  0.79360700  0.79360700  0.50000000  1.0
  Na  Na6  1  0.70639300  0.70639300  0.00000000  1.0
  Na  Na7  1  0.29360700  0.29360700  0.00000000  1.0
  Na  Na8  1  0.20639300  0.79360700  0.50000000  1.0
  Na  Na9  1  0.79360700  0.20639300  0.50000000  1.0
  Na  Na10  1  0.70639300  0.29360700  0.00000000  1.0
  Na  Na11  1  0.29360700  0.70639300  0.00000000  1.0
  Mo  Mo12  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo13  1  0.00000000  0.00000000  0.00000000  1.0
  N  N14  1  0.50000000  0.28461700  0.32482800  1.0
  N  N15  1  0.50000000  0.71538300  0.32482800  1.0
  N  N16  1  0.00000000  0.78461700  0.17517200  1.0
  N  N17  1  0.00000000  0.21538300  0.17517200  1.0
  N  N18  1  0.28461700  0.50000000  0.67517200  1.0
  N  N19  1  0.71538300  0.50000000  0.67517200  1.0
  N  N20  1  0.78461700  0.00000000  0.82482800  1.0
  N  N21  1  0.21538300  0.00000000  0.82482800  1.0

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