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Hf2Al3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-846 · Space group: Fdd2 (#43)

Basic Information

Formula
Hf2Al3
MP-ID
mp-846
Elements
2
Sites
10
Density
8.1352
g/cm³
Volume
178.78
ų
Cell a
5.4760
Å
Cell b
5.4760
Å
Cell c
7.3972
Å
α Angle
100.74
°
β Angle
100.74
°
γ Angle
119.76
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.76 4.4922 65.4 (1,0,-1)
22.81 3.8992 64.3 (1,-1,1)
25.95 3.4340 3.3 (0,0,2)
27.04 3.2977 100.0 (1,0,-2)
32.20 2.7802 68.1 (1,-1,2)
33.37 2.6851 97.6 (2,-1,-1)
35.18 2.5512 68.9 (1,1,-2)
37.82 2.3785 55.4 (1,0,-3)
37.82 2.3785 55.4 (1,0,2)
37.85 2.3768 55.0 (2,0,-1)
38.30 2.3499 46.8 (2,-1,-2)
40.15 2.2461 12.9 (0,2,-2)
40.15 2.2461 38.7 (2,0,-2)
40.28 2.2389 45.9 (2,-2,1)
43.93 2.0612 6.2 (1,-1,3)
46.85 1.9393 6.2 (2,-1,-3)
46.85 1.9393 2.1 (2,-1,2)
50.30 1.8138 24.5 (1,0,-4)
51.23 1.7833 4.6 (2,1,-2)
51.23 1.7833 1.5 (2,1,-1)
51.45 1.7762 9.1 (2,-3,0)
51.45 1.7762 9.1 (3,-2,-1)
51.99 1.7589 4.8 (1,1,-4)
53.36 1.7170 8.2 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.48079
eV/atom
Energy/atom
-22.58062
eV/atom
Energy above Hull
0.0147
eV/atom
Uncorrected Energy
-22.5806
eV/atom
Volume/atom
17.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
114.235
GPa
GVRH
68.632
GPa
Young's Modulus E
171.542
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.664
Vickers Hardness Est.
10.077
GPa
Ductility
Ductile
Anisotropy
0.294
Lame λ
68.480
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.822
Family
Al-based Alloy
Matrix Element
Al · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2940
Homogeneous Poisson ν
0.2500
Debye Temperature
367.0
K
Sound Velocity
3,224.5
m/s
Homogeneity
0.2500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-846
Reference Citation

The crystal structure and related material properties of Hf2Al3 were obtained from the Materials Project database (MP-ID: mp-846, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hf2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47594775
_cell_length_b   5.47594809
_cell_length_c   7.39722934
_cell_angle_alpha   100.74251260
_cell_angle_beta   100.74251633
_cell_angle_gamma   119.76289432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Al3
_chemical_formula_sum   'Hf4 Al6'
_cell_volume   178.77586182
_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  0.13673743  0.76933328  0.89399943  1.0
  Hf  Hf1  1  0.87533385  0.24273800  0.10600057  1.0
  Hf  Hf2  1  0.01933328  0.88673743  0.39399943  1.0
  Hf  Hf3  1  0.49273800  0.62533385  0.60600057  1.0
  Al  Al4  1  0.62206504  0.62206504  -0.00000000  1.0
  Al  Al5  1  0.87206504  0.37206504  0.50000000  1.0
  Al  Al6  1  0.54455493  0.18056516  0.72925641  1.0
  Al  Al7  1  0.45130874  0.81529852  0.27074359  1.0
  Al  Al8  1  0.43056516  0.29455493  0.22925641  1.0
  Al  Al9  1  0.06529852  0.20130874  0.77074359  1.0
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