Na3Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982637 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na3Mg

MP-ID

mp-982637

Elements

Sites

Density

1.2122

g/cm³

Volume

127.77

Å³

Cell a

6.2919

Cell b

6.2919

Cell c

6.2919

α Angle

133.76

β Angle

133.76

γ Angle

67.47

Space Group

I4/mmm

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 15)

2θ	d (Å)	I	hkl
30.77	2.9058	100.0	(2,0,-1)
34.28	2.6162	18.6	(2,2,-2)
36.36	2.4708	31.4	(1,-1,1)
50.83	1.7963	22.6	(3,1,-3)
52.37	1.7471	10.2	(2,-2,0)
59.21	1.5606	13.6	(3,3,-4)
61.98	1.4973	23.3	(3,-1,-2)
64.09	1.4529	10.4	(4,0,-2)
72.22	1.3081	1.7	(4,4,-4)
77.22	1.2354	2.7	(2,-2,2)
82.96	1.1639	8.7	(5,1,-4)
83.65	1.1561	4.2	(5,3,-5)
85.39	1.1369	4.0	(4,-2,-1)
87.28	1.1171	3.7	(4,0,-4)
88.48	1.1050	3.6	(3,-3,1)

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Energy Properties

Formation Energy/atom

0.09973

eV/atom

Energy/atom

-3.61573

eV/atom

Energy above Hull

0.0997

eV/atom

Uncorrected Energy

-1.2982

eV/atom

Volume/atom

31.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

11.333

GPa

G_VRH

4.612

GPa

Young's Modulus E

12.183

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.457

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.013

Lame λ

8.258

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Binary Alloy

Matrix Element

Na · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.0130

Homogeneous Poisson ν

0.3210

Debye Temperature

204.9

Sound Velocity

2,184.6

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (1)

aaaecnnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982637

Reference Citation

The crystal structure and related material properties of Na3Mg were obtained from the Materials Project database (MP-ID: mp-982637, 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_Na3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29191627
_cell_length_b   6.29191627
_cell_length_c   6.29191627
_cell_angle_alpha   133.75596681
_cell_angle_beta   133.75596681
_cell_angle_gamma   67.46941465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mg
_chemical_formula_sum   'Na3 Mg1'
_cell_volume   127.77135093
_cell_formula_units_Z   1
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  0.50000000  0.00000000  1.0
  Na  Na1  1  0.75000000  0.25000000  0.50000000  1.0
  Na  Na2  1  0.25000000  0.75000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.00000000  1.0

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