HfRh3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1027 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfRh3

MP-ID

mp-1027

Elements

Sites

Density

13.4905

g/cm³

Volume

59.97

Å³

Cell a

3.9142

Cell b

3.9142

Cell c

3.9142

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.72	3.9142	6.1	(1,0,0)
32.35	2.7678	5.3	(1,1,0)
39.89	2.2599	100.0	(1,1,1)
46.40	1.9571	48.6	(2,0,0)
52.26	1.7505	2.9	(2,1,0)
57.69	1.5980	2.2	(2,1,1)
67.71	1.3839	31.0	(2,2,0)
72.44	1.3047	1.5	(3,0,0)
77.05	1.2378	1.0	(3,1,0)
81.57	1.1802	36.9	(3,1,1)
86.04	1.1299	10.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.80438

eV/atom

Energy/atom

-30.19440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1944

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

1.0000

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

215.169

GPa

G_VRH

111.279

GPa

Young's Modulus E

284.749

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.934

Vickers Hardness Est.

11.559

GPa

Ductility

Brittle

Anisotropy

0.676

Lame λ

140.983

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 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

0.721

Family

Binary Alloy

Matrix Element

Rh · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6760

Homogeneous Poisson ν

0.2790

Debye Temperature

386.2

Sound Velocity

3,199.8

m/s

Homogeneity

0.2790

Related Tasks

Related computation task IDs (5)

aaacitml aaadrdpb aaaeilsh aaaeulrv aaafsaiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027

Reference Citation

The crystal structure and related material properties of HfRh3 were obtained from the Materials Project database (MP-ID: mp-1027, 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_HfRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91421670
_cell_length_b   3.91421670
_cell_length_c   3.91421670
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRh3
_chemical_formula_sum   'Hf1 Rh3'
_cell_volume   59.97007563
_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
  Rh  Rh1  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh2  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0

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