Hf3Al

Traditional Materials TRA

MP-ID: mp-1184670 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf3Al

MP-ID

mp-1184670

Elements

Sites

Density

11.5662

g/cm³

Volume

161.50

Å³

Cell a

6.1276

Cell b

6.1276

Cell c

4.9667

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
16.71	5.3066	8.9	(1,0,-1,0)
24.55	3.6262	38.9	(1,0,-1,1)
29.15	3.0638	9.9	(2,-1,-1,0)
29.15	3.0638	4.9	(1,1,-2,0)
33.78	2.6533	35.5	(2,0,-2,0)
36.17	2.4833	39.6	(0,0,0,2)
38.47	2.3403	50.0	(2,-2,0,1)
38.47	2.3403	100.0	(2,0,-2,1)
40.09	2.2492	2.1	(1,0,-1,2)
45.21	2.0057	4.4	(3,-1,-2,0)
47.11	1.9292	8.1	(2,-1,-1,2)
48.98	1.8598	8.3	(3,-1,-2,1)
50.33	1.8131	23.3	(2,0,-2,2)
51.68	1.7689	3.2	(3,0,-3,0)
58.39	1.5804	3.7	(1,0,-1,3)
59.22	1.5604	2.7	(3,-1,-2,2)
59.22	1.5604	1.3	(2,1,-3,2)
60.43	1.5319	17.8	(4,-2,-2,0)
60.43	1.5319	8.9	(2,2,-4,0)
64.70	1.4408	3.3	(3,0,-3,2)
66.23	1.4111	3.3	(4,-1,-3,1)
66.23	1.4111	1.6	(3,1,-4,1)
66.58	1.4046	30.3	(2,0,-2,3)
71.06	1.3267	4.1	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.24114

eV/atom

Energy/atom

-35.78773

eV/atom

Energy above Hull

0.0193

eV/atom

Uncorrected Energy

-35.7877

eV/atom

Volume/atom

20.19

Å³

c/a Ratio

0.8105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0005

μB

Mag. Ordering

Unknown

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.708

Family

Binary Alloy

Matrix Element

Hf · 0.750

Related Tasks

Related computation task IDs (5)

aaadobzd aaadulpm aaaelioz aaaepxqc aaafbafg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184670

Reference Citation

The crystal structure and related material properties of Hf3Al were obtained from the Materials Project database (MP-ID: mp-1184670, 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_Hf3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12758459
_cell_length_b   6.12758459
_cell_length_c   4.96666119
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Al
_chemical_formula_sum   'Hf6 Al2'
_cell_volume   161.50046435
_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  0.17044251  0.34088502  0.25000000  1.0
  Hf  Hf1  1  0.65911498  0.82955749  0.25000000  1.0
  Hf  Hf2  1  0.17044251  0.82955749  0.25000000  1.0
  Hf  Hf3  1  0.82955749  0.65911498  0.75000000  1.0
  Hf  Hf4  1  0.34088502  0.17044251  0.75000000  1.0
  Hf  Hf5  1  0.82955749  0.17044251  0.75000000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al7  1  0.66666700  0.33333300  0.25000000  1.0

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