HfAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1007730 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfAl3

MP-ID

mp-1007730

Elements

Sites

Density

6.4400

g/cm³

Volume

66.89

Å³

Cell a

4.0594

Cell b

4.0594

Cell c

4.0594

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
21.89	4.0594	100.0	(1,0,0)
31.16	2.8704	84.4	(1,1,0)
38.41	2.3437	96.2	(1,1,1)
44.64	2.0297	47.1	(2,0,0)
50.26	1.8154	45.7	(2,1,0)
55.44	1.6573	34.2	(2,1,1)
64.98	1.4352	30.9	(2,2,0)
69.46	1.3531	21.9	(2,2,1)
73.82	1.2837	14.7	(3,1,0)
78.08	1.2240	36.6	(3,1,1)
82.27	1.1719	10.7	(2,2,2)
86.43	1.1259	10.1	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.41045

eV/atom

Energy/atom

-16.74737

eV/atom

Energy above Hull

0.0268

eV/atom

Uncorrected Energy

-16.7474

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.0000

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

103.976

GPa

G_VRH

57.804

GPa

Young's Modulus E

146.301

GPa

Poisson Ratio ν

0.265

Pugh Ratio K/G

1.799

Vickers Hardness Est.

7.801

GPa

Ductility

Brittle

Anisotropy

0.282

Lame λ

65.440

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

0.868

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2820

Homogeneous Poisson ν

0.2650

Debye Temperature

387.8

Sound Velocity

3,332.2

m/s

Homogeneity

0.2650

Related Tasks

Related computation task IDs (5)

aaacintk aaadwjtb aaaemofa aaaetsfm aaafcmyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007730

Reference Citation

The crystal structure and related material properties of HfAl3 were obtained from the Materials Project database (MP-ID: mp-1007730, 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_HfAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05941982
_cell_length_b   4.05941982
_cell_length_c   4.05941982
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl3
_chemical_formula_sum   'Hf1 Al3'
_cell_volume   66.89472973
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al2  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.50000000  0.50000000  1.0

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