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Hf2Cu

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30581 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2Cu
MP-ID
mp-30581
Elements
2
Sites
3
Density
12.6358
g/cm³
Volume
55.26
ų
Cell a
3.1528
Å
Cell b
3.1528
Å
Cell c
5.9899
Å
α Angle
105.26
°
β Angle
105.26
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
15.94 5.5595 9.6 (0,0,1)
29.45 3.0333 17.3 (1,0,-1)
29.45 3.0333 17.3 (0,1,-1)
32.20 2.7798 14.1 (0,0,2)
37.45 2.4015 100.0 (1,0,-2)
37.45 2.4015 50.0 (1,0,1)
37.45 2.4015 50.0 (0,1,1)
40.46 2.2294 83.4 (1,1,-1)
43.75 2.0692 1.6 (1,-1,-1)
49.16 1.8532 20.8 (0,0,3)
52.63 1.7392 3.7 (1,1,-3)
52.63 1.7392 7.4 (1,-1,2)
52.63 1.7392 3.7 (1,1,1)
58.55 1.5764 14.1 (2,0,-1)
58.55 1.5764 14.1 (0,2,-1)
65.50 1.4251 8.7 (1,1,-4)
65.50 1.4251 8.7 (1,-1,3)
65.50 1.4251 8.7 (1,-1,-3)
65.50 1.4251 8.7 (1,1,2)
65.84 1.4186 5.9 (1,0,-4)
65.84 1.4186 3.0 (1,0,3)
65.84 1.4186 3.0 (0,1,3)
66.89 1.3988 3.7 (2,1,-1)
66.89 1.3988 2.8 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.15994
eV/atom
Energy/atom
-8.16447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.8756
eV/atom
Volume/atom
18.42
ų
c/a Ratio
1.8998

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
123.959
GPa
GVRH
54.412
GPa
Young's Modulus E
142.400
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.278
Vickers Hardness Est.
4.907
GPa
Ductility
Brittle
Anisotropy
0.258
Lame λ
87.684
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Hf · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2580
Homogeneous Poisson ν
0.3090
Debye Temperature
261.5
K
Sound Velocity
2,320.4
m/s
Homogeneity
0.3090

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30581
Reference Citation

The crystal structure and related material properties of Hf2Cu were obtained from the Materials Project database (MP-ID: mp-30581, 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_Hf2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15283522
_cell_length_b   3.15283451
_cell_length_c   5.98985137
_cell_angle_alpha   105.25893970
_cell_angle_beta   105.25893362
_cell_angle_gamma   89.99999434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Cu
_chemical_formula_sum   'Hf2 Cu1'
_cell_volume   55.26354974
_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  0.34388910  0.34388910  0.68777920  1.0
  Hf  Hf1  1  0.65611090  0.65611090  0.31222080  1.0
  Cu  Cu2  1  0.00000000  0.00000000  -0.00000000  1.0
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