Navigation

HEAS Data Platform · Materials Science Database

HfSi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1042 · Space group: Pnma (#62)

Basic Information

Formula
HfSi
MP-ID
mp-1042
Elements
2
Sites
8
Density
10.1582
g/cm³
Volume
135.07
ų
Cell a
3.7682
Å
Cell b
5.2235
Å
Cell c
6.8624
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.38 4.1564 17.0 (0,1,1)
25.97 3.4312 23.4 (0,0,2)
29.22 3.0560 59.8 (1,1,0)
31.19 2.8678 38.6 (0,1,2)
32.06 2.7917 100.0 (1,1,1)
35.38 2.5370 85.3 (1,0,2)
36.82 2.4409 83.9 (0,2,1)
39.49 2.2821 43.6 (1,1,2)
43.17 2.0954 36.3 (0,1,3)
44.21 2.0487 42.2 (1,2,1)
48.31 1.8841 30.1 (2,0,0)
49.79 1.8313 2.8 (1,1,3)
53.39 1.7160 3.3 (2,1,1)
54.36 1.6877 1.2 (0,3,1)
55.65 1.6515 6.1 (2,0,2)
56.46 1.6299 17.3 (0,1,4)
58.39 1.5806 9.9 (1,3,0)
58.63 1.5747 13.3 (2,1,2)
59.01 1.5653 38.6 (1,2,3)
59.17 1.5614 16.3 (1,0,4)
59.54 1.5527 6.7 (0,3,2)
60.07 1.5403 17.0 (1,3,1)
62.04 1.4960 3.2 (1,1,4)
62.25 1.4915 36.8 (2,2,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.85526
eV/atom
Energy/atom
-27.81785
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8179
eV/atom
Volume/atom
16.88
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
151.342
GPa
GVRH
95.833
GPa
Young's Modulus E
237.392
GPa
Poisson Ratio ν
0.239
Pugh Ratio K/G
1.579
Vickers Hardness Est.
13.906
GPa
Ductility
Ductile
Anisotropy
0.410
Lame λ
87.453
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4100
Homogeneous Poisson ν
0.2390
Debye Temperature
395.1
K
Sound Velocity
3,405.4
m/s
Homogeneity
0.2390

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1042
Reference Citation

The crystal structure and related material properties of HfSi were obtained from the Materials Project database (MP-ID: mp-1042, 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_HfSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76822566
_cell_length_b   5.22344715
_cell_length_c   6.86239649
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi
_chemical_formula_sum   'Hf4 Si4'
_cell_volume   135.07342565
_cell_formula_units_Z   4
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  0.25000000  0.37439240  0.67514414  1.0
  Hf  Hf1  1  0.75000000  0.62560760  0.32485586  1.0
  Hf  Hf2  1  0.75000000  0.87439240  0.82485586  1.0
  Hf  Hf3  1  0.25000000  0.12560760  0.17514414  1.0
  Si  Si4  1  0.25000000  0.86087047  0.54312423  1.0
  Si  Si5  1  0.75000000  0.13912953  0.45687477  1.0
  Si  Si6  1  0.75000000  0.36087047  0.95687577  1.0
  Si  Si7  1  0.25000000  0.63912953  0.04312423  1.0
Get direct link