Nb2AlC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996162 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb2AlC

MP-ID

mp-996162

Elements

Sites

Density

6.3435

g/cm³

Volume

117.69

Å³

Cell a

3.1226

Cell b

3.1226

Cell c

13.9381

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

Yes

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
12.70	6.9690	49.0	(0,0,0,2)
25.56	3.4845	14.3	(0,0,0,4)
33.13	2.7042	10.4	(1,-1,0,0)
33.13	2.7042	10.4	(0,1,-1,0)
33.13	2.7042	10.4	(1,0,-1,0)
33.76	2.6547	17.4	(1,-1,0,1)
33.76	2.6547	8.7	(1,0,-1,1)
35.61	2.5211	1.0	(1,-1,0,2)
38.52	2.3372	50.0	(1,-1,0,3)
38.52	2.3372	100.0	(1,0,-1,3)
38.76	2.3230	28.6	(0,0,0,6)
42.31	2.1364	10.5	(1,0,-1,4)
46.80	1.9410	1.4	(1,0,-1,5)
51.89	1.7621	7.8	(1,-1,0,6)
51.89	1.7621	15.6	(1,0,-1,6)
57.48	1.6034	4.0	(1,-1,0,7)
57.48	1.6034	7.9	(1,0,-1,7)
59.18	1.5613	10.0	(1,-2,1,0)
59.18	1.5613	10.0	(2,-1,-1,0)
59.18	1.5613	10.0	(1,1,-2,0)
60.80	1.5235	1.4	(1,-2,1,2)
60.80	1.5235	1.4	(2,-1,-1,2)
60.80	1.5235	1.4	(1,1,-2,2)
65.51	1.4248	2.1	(1,-2,1,4)

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Energy Properties

Formation Energy/atom

-0.50446

eV/atom

Energy/atom

-8.79926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0935

eV/atom

Volume/atom

14.71

Å³

c/a Ratio

4.4637

Electronic Properties

Metallic

Metal

Band Gap

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

169.752

GPa

G_VRH

112.681

GPa

Young's Modulus E

276.797

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.506

Vickers Hardness Est.

16.640

GPa

Ductility

Ductile

Anisotropy

0.176

Lame λ

94.631

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.3212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4099

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Interstitial Alloy

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1760

Homogeneous Poisson ν

0.2280

Debye Temperature

566.9

Sound Velocity

4,667.4

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (5)

aaadmqqh aaadsbcf aaaemhsk aaaeuqum aaafsamy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996162

Reference Citation

The crystal structure and related material properties of Nb2AlC were obtained from the Materials Project database (MP-ID: mp-996162, 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_Nb2AlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12256925
_cell_length_b   3.12256978
_cell_length_c   13.93806553
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlC
_chemical_formula_sum   'Nb4 Al2 C2'
_cell_volume   117.69480554
_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
  Nb  Nb0  1  0.33333300  0.66666700  0.08974860  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.58974860  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.91025140  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.41025140  1.0
  Al  Al4  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al5  1  0.66666700  0.33333300  0.25000000  1.0
  C  C6  1  -0.00000000  0.00000000  0.00000000  1.0
  C  C7  1  -0.00000000  0.00000000  0.50000000  1.0

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