HfVSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018720 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

HfVSi

MP-ID

mp-1018720

Elements

Sites

Density

9.0045

g/cm³

Volume

94.98

Å³

Cell a

3.6475

Cell b

3.6475

Cell c

7.1390

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
12.40	7.1390	32.5	(0,0,1)
27.46	3.2481	70.1	(1,0,1)
34.78	2.5792	40.5	(1,1,0)
35.18	2.5511	100.0	(1,0,2)
37.06	2.4257	75.3	(1,1,1)
37.81	2.3797	27.7	(0,0,3)
43.28	2.0905	22.2	(1,1,2)
45.51	1.9930	20.9	(1,0,3)
50.01	1.8237	38.9	(2,0,0)
51.18	1.7847	2.3	(0,0,4)
51.73	1.7670	4.6	(2,0,1)
52.31	1.7490	11.8	(1,1,3)
57.49	1.6031	3.5	(1,0,4)
58.00	1.5902	18.4	(2,1,1)
62.61	1.4836	38.2	(2,1,2)
63.37	1.4676	20.3	(1,1,4)
64.36	1.4475	22.7	(2,0,3)
65.36	1.4278	1.5	(0,0,5)
69.92	1.3455	11.7	(2,1,3)
70.88	1.3296	16.5	(1,0,5)
73.43	1.2896	12.2	(2,2,0)
74.37	1.2756	3.2	(2,0,4)
74.82	1.2690	1.7	(2,2,1)
79.62	1.2041	2.7	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.77841

eV/atom

Energy/atom

-23.45000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4500

eV/atom

Volume/atom

15.83

Å³

c/a Ratio

1.9572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

160.956

GPa

G_VRH

60.257

GPa

Young's Modulus E

160.715

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.671

Vickers Hardness Est.

3.968

GPa

Ductility

Brittle

Anisotropy

18.441

Lame λ

120.785

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2454

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

18.4410

Homogeneous Poisson ν

0.3340

Debye Temperature

344.0

Sound Velocity

2,902.1

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (5)

aaadmszm aaadsmwt aaaelzjr aaaeuplx aaafijxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018720

Reference Citation

The crystal structure and related material properties of HfVSi were obtained from the Materials Project database (MP-ID: mp-1018720, 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_HfVSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64748886
_cell_length_b   3.64748886
_cell_length_c   7.13896844
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVSi
_chemical_formula_sum   'Hf2 V2 Si2'
_cell_volume   94.97808533
_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  0.75000000  0.75000000  0.36036877  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.63963123  1.0
  V  V2  1  0.75000000  0.25000000  0.00000000  1.0
  V  V3  1  0.25000000  0.75000000  0.00000000  1.0
  Si  Si4  1  0.75000000  0.75000000  0.75284077  1.0
  Si  Si5  1  0.25000000  0.25000000  0.24715923  1.0

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