Hf(VH2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976724 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Hf(VH2)2

MP-ID

mp-976724

Elements

Sites

Density

8.3376

g/cm³

Volume

113.29

Å³

Cell a

5.4540

Cell b

5.3881

Cell c

5.3890

α Angle

89.97

β Angle

119.62

γ Angle

119.62

Space Group

I4_1/a

Point Group

4/m

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
20.02	4.4343	58.2	(0,0,1)
20.02	4.4342	58.3	(1,0,-1)
20.03	4.4338	58.4	(0,1,0)
20.03	4.4338	58.4	(1,-1,0)
32.85	2.7263	100.0	(0,1,1)
32.85	2.7263	100.0	(2,-1,-1)
32.86	2.7256	99.9	(1,-1,1)
32.86	2.7256	99.9	(1,1,-1)
33.25	2.6945	93.4	(1,0,-2)
33.26	2.6941	93.3	(1,-2,0)
38.43	2.3425	64.0	(1,0,1)
38.43	2.3424	64.0	(2,0,-1)
38.43	2.3424	63.7	(1,1,0)
38.43	2.3424	63.8	(2,-1,0)
39.11	2.3031	59.9	(1,-1,-2)
39.11	2.3030	59.9	(2,-1,-2)
39.12	2.3028	63.1	(1,-2,-1)
39.12	2.3028	63.2	(2,-2,-1)
39.13	2.3023	63.2	(0,1,-2)
39.13	2.3022	63.2	(1,1,-2)
39.13	2.3020	59.7	(1,-2,1)
39.13	2.3020	59.7	(0,2,-1)
40.69	2.2172	17.8	(0,0,2)
40.70	2.2171	17.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.35030

eV/atom

Energy/atom

-12.80045

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8005

eV/atom

Volume/atom

8.09

Å³

c/a Ratio

0.9881

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

24.0835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

77.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3516

smaller = more stable mixing

VEC

2.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

H-rich Multi-Component

Matrix Element

H · 0.571

Related Tasks

Related computation task IDs (5)

aaadndqe aaadssaa aaaelrbv aaaerjza aaafwzku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976724

Reference Citation

The crystal structure and related material properties of Hf(VH2)2 were obtained from the Materials Project database (MP-ID: mp-976724, 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_Hf(VH2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45399354
_cell_length_b   5.38809563
_cell_length_c   5.38899660
_cell_angle_alpha   89.97274014
_cell_angle_beta   119.62070493
_cell_angle_gamma   119.61626904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(VH2)2
_chemical_formula_sum   'Hf2 V4 H8'
_cell_volume   113.28549202
_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  0.75013124  0.87508548  0.12508152  1.0
  Hf  Hf1  1  0.24986976  0.12491352  0.87491848  1.0
  V  V2  1  -0.00000000  0.49999900  0.00000100  1.0
  V  V3  1  -0.00000000  0.50000000  0.50000000  1.0
  V  V4  1  0.50000000  0.50000000  0.50000000  1.0
  V  V5  1  0.50000000  0.99999900  0.50000000  1.0
  H  H6  1  0.37306654  0.50537357  0.11841743  1.0
  H  H7  1  0.12691803  0.88152905  0.13232056  1.0
  H  H8  1  0.62693357  0.13234537  0.24533463  1.0
  H  H9  1  0.12687946  0.24539706  0.49454682  1.0
  H  H10  1  0.87312054  0.75460194  0.50545318  1.0
  H  H11  1  0.37306743  0.86765463  0.75466637  1.0
  H  H12  1  0.87308297  0.11847095  0.86767844  1.0
  H  H13  1  0.62693446  0.49462743  0.88158357  1.0

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