NaAl2Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087226 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaAl2Sb

MP-ID

mp-1087226

Elements

Sites

Density

3.3787

g/cm³

Volume

195.32

Å³

Cell a

5.1066

Cell b

5.1066

Cell c

8.6489

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.08	4.4224	42.6	(1,0,-1,0)
20.54	4.3245	17.3	(0,0,0,2)
22.58	3.9375	96.6	(1,0,-1,1)
28.88	3.0919	46.2	(1,0,-1,2)
35.15	2.5533	100.0	(2,-1,-1,0)
37.23	2.4151	97.5	(1,0,-1,3)
40.81	2.2112	2.2	(2,-2,0,0)
40.81	2.2112	4.4	(2,0,-2,0)
41.05	2.1987	12.0	(2,-1,-1,2)
41.05	2.1987	6.0	(1,1,-2,2)
41.78	2.1622	6.2	(0,0,0,4)
42.18	2.1423	19.0	(2,0,-2,1)
46.11	1.9688	12.5	(2,0,-2,2)
52.13	1.7546	36.3	(2,0,-2,3)
54.93	1.6715	1.8	(3,-2,-1,0)
54.93	1.6715	3.7	(3,-1,-2,0)
55.71	1.6501	15.6	(2,-1,-1,4)
56.04	1.6412	10.8	(3,-1,-2,1)
56.04	1.6412	5.4	(2,1,-3,1)
57.18	1.6109	10.1	(1,0,-1,5)
59.27	1.5591	11.4	(3,-1,-2,2)
63.06	1.4741	5.8	(3,-3,0,0)
63.06	1.4741	11.6	(3,0,-3,0)
64.43	1.4461	25.3	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.14396

eV/atom

Energy/atom

-10.53971

eV/atom

Energy above Hull

0.4393

eV/atom

Uncorrected Energy

-3.0089

eV/atom

Volume/atom

24.42

Å³

c/a Ratio

1.6937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4005

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Al-based Alloy

Matrix Element

Al · 0.500

Related Tasks

Related computation task IDs (5)

aaadcwrl aaadmmqo aaadtajx aaaeuoao aaafxdjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087226

Reference Citation

The crystal structure and related material properties of NaAl2Sb were obtained from the Materials Project database (MP-ID: mp-1087226, 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…

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Raw CIF Data

# generated using pymatgen
data_NaAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10656250
_cell_length_b   5.10656250
_cell_length_c   8.64892300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl2Sb
_chemical_formula_sum   'Na2 Al4 Sb2'
_cell_volume   195.32144916
_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  0.00000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.40896400  1.0
  Al  Al3  1  0.66666700  0.33333300  0.59103600  1.0
  Al  Al4  1  0.66666700  0.33333300  0.90896400  1.0
  Al  Al5  1  0.33333300  0.66666700  0.09103600  1.0
  Sb  Sb6  1  0.33333300  0.66666700  0.75000000  1.0
  Sb  Sb7  1  0.66666700  0.33333300  0.25000000  1.0

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