NaAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976150 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NaAl3

MP-ID

mp-976150

Elements

Sites

Density

2.2650

g/cm³

Volume

76.20

Å³

Cell a

5.0413

Cell b

5.0413

Cell c

5.0413

α Angle

128.56

β Angle

128.56

γ Angle

75.72

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 9)

2θ	d (Å)	I	hkl
36.79	2.4427	100.0	(1,1,0)
41.27	2.1877	35.7	(1,-1,1)
45.58	1.9901	13.3	(2,2,-2)
59.78	1.5470	11.5	(0,0,2)
63.16	1.4721	19.4	(3,1,-1)
72.30	1.3069	25.5	(2,0,1)
78.28	1.2214	10.1	(2,2,0)
78.43	1.2194	10.0	(3,3,-2)
89.62	1.0939	3.5	(2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.18791

eV/atom

Energy/atom

-5.75220

eV/atom

Energy above Hull

0.1879

eV/atom

Uncorrected Energy

-2.9519

eV/atom

Volume/atom

19.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

K_VRH

48.882

GPa

G_VRH

25.378

GPa

Young's Modulus E

64.902

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.926

Vickers Hardness Est.

3.160

GPa

Ductility

Brittle

Anisotropy

0.462

Lame λ

31.963

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.681

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4620

Homogeneous Poisson ν

0.2790

Debye Temperature

415.6

Sound Velocity

3,729.0

m/s

Homogeneity

0.2790

Related Tasks

Related computation task IDs (5)

aaadoalq aaadwpkk aaadymlm aaaetfkj aaafsllt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976150

Reference Citation

The crystal structure and related material properties of NaAl3 were obtained from the Materials Project database (MP-ID: mp-976150, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04125839
_cell_length_b   5.04125839
_cell_length_c   5.04125839
_cell_angle_alpha   128.56131244
_cell_angle_beta   128.56131244
_cell_angle_gamma   75.71747208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl3
_chemical_formula_sum   'Na1 Al3'
_cell_volume   76.19902469
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.75000000  0.25000000  0.50000000  1.0
  Al  Al2  1  0.25000000  0.75000000  0.50000000  1.0
  Al  Al3  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link