Hf4Al3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025223 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Hf4Al3

MP-ID

mp-1025223

Elements

Sites

Density

9.9372

g/cm³

Volume

132.83

Å³

Cell a

5.3268

Cell b

5.3268

Cell c

5.4054

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
16.40	5.4054	50.8	(0,0,0,1)
19.24	4.6132	9.4	(1,-1,0,0)
19.24	4.6132	18.8	(1,0,-1,0)
25.38	3.5090	21.6	(1,0,-1,1)
33.65	2.6634	100.0	(2,-1,-1,0)
33.65	2.6634	50.0	(1,1,-2,0)
37.65	2.3891	51.8	(2,-1,-1,1)
37.65	2.3891	25.9	(1,1,-2,1)
38.61	2.3320	46.0	(1,-1,0,2)
38.61	2.3320	92.0	(1,0,-1,2)
39.05	2.3066	4.8	(2,-2,0,0)
39.05	2.3066	9.6	(2,0,-2,0)
42.62	2.1215	6.3	(2,-2,0,1)
42.62	2.1215	12.6	(2,0,-2,1)
50.66	1.8018	1.5	(0,0,0,3)
52.13	1.7545	12.8	(2,-2,0,2)
52.13	1.7545	25.5	(2,0,-2,2)
52.48	1.7436	4.2	(3,-1,-2,0)
54.69	1.6783	7.6	(1,0,-1,3)
55.37	1.6594	3.5	(3,-1,-2,1)
55.37	1.6594	1.8	(2,1,-3,1)
60.18	1.5377	9.6	(3,-3,0,0)
60.18	1.5377	19.2	(3,0,-3,0)
62.20	1.4924	11.2	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.44648

eV/atom

Energy/atom

-29.13248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1325

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.0148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3255

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002450

μB/Å³

Elastic Properties

K_VRH

116.342

GPa

G_VRH

87.932

GPa

Young's Modulus E

210.711

GPa

Poisson Ratio ν

0.198

Pugh Ratio K/G

1.323

Vickers Hardness Est.

16.774

GPa

Ductility

Ductile

Anisotropy

0.071

Lame λ

57.721

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Binary Alloy

Matrix Element

Hf · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0710

Homogeneous Poisson ν

0.1980

Debye Temperature

366.4

Sound Velocity

3,283.3

m/s

Homogeneity

0.1980

Related Tasks

Related computation task IDs (5)

aaadmpjs aaadssms aaaeljyw aaaeusgj aaafsajy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025223

Reference Citation

The crystal structure and related material properties of Hf4Al3 were obtained from the Materials Project database (MP-ID: mp-1025223, 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_Hf4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32683223
_cell_length_b   5.32683223
_cell_length_c   5.40543529
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al3
_chemical_formula_sum   'Hf4 Al3'
_cell_volume   132.83095943
_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  0.74031658  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.25968342  1.0
  Hf  Hf2  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf3  1  0.33333300  0.66666700  0.50000000  1.0
  Al  Al4  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al5  1  -0.00000000  0.50000000  0.00000000  1.0
  Al  Al6  1  0.50000000  0.00000000  -0.00000000  1.0

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