Hf5Al3N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977347 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf5Al3N

MP-ID

mp-977347

Elements

Sites

Density

10.2111

g/cm³

Volume

321.14

Å³

Cell a

8.0897

Cell b

8.0897

Cell c

5.6664

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
12.64	7.0059	1.9	(1,-1,0,0)
12.64	7.0059	3.7	(1,0,-1,0)
21.97	4.0448	17.8	(2,-1,-1,0)
21.97	4.0448	8.9	(1,1,-2,0)
25.43	3.5029	28.3	(2,0,-2,0)
27.09	3.2921	35.8	(2,-1,-1,1)
31.58	2.8332	4.4	(0,0,0,2)
33.85	2.6480	56.1	(3,-1,-2,0)
34.14	2.6265	51.7	(1,0,-1,2)
37.49	2.3990	100.0	(3,-1,-2,1)
38.55	2.3353	22.6	(3,0,-3,0)
38.81	2.3206	44.4	(2,-1,-1,2)
38.81	2.3206	22.2	(1,1,-2,2)
44.81	2.0224	1.6	(4,-2,-2,0)
46.75	1.9431	1.9	(4,-1,-3,0)
47.75	1.9047	9.0	(4,-2,-2,1)
49.60	1.8380	1.1	(4,-1,-3,1)
50.66	1.8020	11.7	(3,0,-3,2)
52.23	1.7515	4.2	(4,0,-4,0)
53.55	1.7114	5.7	(2,-1,-1,3)
55.85	1.6461	28.0	(4,-2,-2,2)
57.33	1.6073	5.0	(5,-2,-3,0)
57.51	1.6024	2.6	(4,-3,-1,2)
57.51	1.6024	5.2	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.76978

eV/atom

Energy/atom

-29.11224

eV/atom

Energy above Hull

0.0425

eV/atom

Uncorrected Energy

-8.3800

eV/atom

Volume/atom

17.84

Å³

c/a Ratio

0.7004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Hf · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.1887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5295

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-70.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Hf · 0.556

Related Tasks

Related computation task IDs (5)

aaadclwd aaadnmyu aaadrabn aaaetouk aaafxaee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977347

Reference Citation

The crystal structure and related material properties of Hf5Al3N were obtained from the Materials Project database (MP-ID: mp-977347, 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_Hf5Al3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08968859
_cell_length_b   8.08968859
_cell_length_c   5.66636300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Al3N
_chemical_formula_sum   'Hf10 Al6 N2'
_cell_volume   321.14311196
_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
  Hf  Hf0  1  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf2  1  0.22413800  0.00000000  0.25000000  1.0
  Hf  Hf3  1  0.00000000  0.22413800  0.25000000  1.0
  Hf  Hf4  1  0.77586200  0.77586200  0.25000000  1.0
  Hf  Hf5  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf6  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf7  1  0.77586200  0.00000000  0.75000000  1.0
  Hf  Hf8  1  0.00000000  0.77586200  0.75000000  1.0
  Hf  Hf9  1  0.22413800  0.22413800  0.75000000  1.0
  Al  Al10  1  0.59663400  0.00000000  0.25000000  1.0
  Al  Al11  1  0.00000000  0.59663400  0.25000000  1.0
  Al  Al12  1  0.40336600  0.40336600  0.25000000  1.0
  Al  Al13  1  0.40336600  0.00000000  0.75000000  1.0
  Al  Al14  1  0.00000000  0.40336600  0.75000000  1.0
  Al  Al15  1  0.59663400  0.59663400  0.75000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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