HfH3

Traditional Materials TRA

MP-ID: mp-982982 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

HfH3

MP-ID

mp-982982

Elements

Sites

Density

10.6581

g/cm³

Volume

28.28

Å³

Cell a

3.7237

Cell b

3.7237

Cell c

3.7237

α Angle

131.60

β Angle

131.60

γ Angle

70.87

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 12)

2θ	d (Å)	I	hkl
29.44	3.0340	33.2	(1,1,-1)
32.84	2.7273	100.0	(1,0,0)
41.84	2.1588	26.0	(0,0,1)
51.99	1.7590	29.1	(1,1,0)
54.41	1.6862	24.4	(2,1,-1)
60.67	1.5265	9.1	(1,-1,1)
61.09	1.5170	4.5	(2,2,-2)
68.85	1.3636	12.1	(2,0,0)
70.72	1.3321	22.5	(1,0,1)
76.79	1.2412	9.0	(2,2,-1)
85.88	1.1317	13.8	(2,1,0)
86.25	1.1278	6.8	(3,2,-2)

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Energy Properties

Formation Energy/atom

-0.30284

eV/atom

Energy/atom

-14.18203

eV/atom

Energy above Hull

0.1039

eV/atom

Uncorrected Energy

-5.2437

eV/atom

Volume/atom

7.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.652

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaaddhci aaadnqen aaadulhf aaaetstv aaafcngt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982982

Reference Citation

The crystal structure and related material properties of HfH3 were obtained from the Materials Project database (MP-ID: mp-982982, 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_HfH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72368473
_cell_length_b   3.72368473
_cell_length_c   3.72368473
_cell_angle_alpha   131.59703572
_cell_angle_beta   131.59703572
_cell_angle_gamma   70.86621460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfH3
_chemical_formula_sum   'Hf1 H3'
_cell_volume   28.28007739
_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  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.75000000  0.25000000  0.50000000  1.0
  H  H2  1  0.25000000  0.75000000  0.50000000  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0

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