Hf2Si

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9938 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Hf2Si

MP-ID

mp-9938

Elements

Sites

Density

11.5383

g/cm³

Volume

110.83

Å³

Cell a

5.1657

Cell b

5.3035

Cell c

5.3035

α Angle

76.28

β Angle

60.86

γ Angle

60.86

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
19.16	4.6321	12.2	(0,1,0)
27.23	3.2754	10.0	(0,1,1)
34.73	2.5828	24.7	(2,1,1)
35.22	2.5483	33.3	(1,-1,1)
35.22	2.5483	100.0	(1,2,0)
38.89	2.3160	1.1	(0,2,0)
38.89	2.3160	1.1	(0,0,2)
39.97	2.2558	12.0	(2,1,0)
43.70	2.0715	6.1	(0,2,-1)
43.70	2.0715	18.2	(0,2,1)
44.68	2.0281	9.5	(2,0,0)
44.68	2.0281	3.2	(2,2,2)
53.46	1.7139	1.3	(1,3,1)
56.16	1.6377	5.9	(0,2,2)
56.99	1.6160	10.9	(2,2,-1)
56.99	1.6160	1.6	(2,2,3)
59.91	1.5440	4.8	(0,3,0)
59.91	1.5440	4.8	(0,0,3)
61.02	1.5186	14.3	(1,2,-2)
61.02	1.5186	2.0	(1,2,3)
62.57	1.4845	6.4	(3,0,1)
62.57	1.4845	19.2	(3,1,0)
63.51	1.4648	1.9	(0,3,1)
67.75	1.3831	5.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.79104

eV/atom

Energy/atom

-33.81657

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8166

eV/atom

Volume/atom

18.47

Å³

c/a Ratio

1.0267

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

141.732

GPa

G_VRH

100.146

GPa

Young's Modulus E

243.165

GPa

Poisson Ratio ν

0.214

Pugh Ratio K/G

1.415

Vickers Hardness Est.

16.721

GPa

Ductility

Ductile

Anisotropy

0.112

Lame λ

74.968

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

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Hf · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1120

Homogeneous Poisson ν

0.2140

Debye Temperature

366.8

Sound Velocity

3,257.4

m/s

Homogeneity

0.2140

Related Tasks

Related computation task IDs (5)

aaadmipa aaadspyt aaaempxy aaaeumoj aaafcbfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9938

Reference Citation

The crystal structure and related material properties of Hf2Si were obtained from the Materials Project database (MP-ID: mp-9938, 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_Hf2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16564679
_cell_length_b   5.30347437
_cell_length_c   5.30347408
_cell_angle_alpha   76.28015344
_cell_angle_beta   60.85602198
_cell_angle_gamma   60.85603020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Si
_chemical_formula_sum   'Hf4 Si2'
_cell_volume   110.83341689
_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  0.65648438  0.18702724  0.50000000  1.0
  Hf  Hf1  1  0.84351562  0.50000000  0.81297276  1.0
  Hf  Hf2  1  0.34351562  0.81297276  0.50000000  1.0
  Hf  Hf3  1  0.15648438  0.50000000  0.18702724  1.0
  Si  Si4  1  0.75000000  0.00000000  -0.00000000  1.0
  Si  Si5  1  0.25000000  0.00000000  -0.00000000  1.0

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