Hf2Rh6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202358 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2Rh6C

MP-ID

mp-3202358

Elements

Sites

Density

12.9465

g/cm³

Volume

126.52

Å³

Cell a

5.6349

Cell b

5.6349

Cell c

5.6351

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
22.31	3.9846	4.5	(1,0,1)
22.31	3.9843	2.3	(1,1,0)
31.76	2.8176	2.8	(1,1,2)
31.76	2.8175	2.8	(2,1,1)
31.76	2.8175	2.8	(1,2,1)
39.16	2.3005	100.0	(2,0,0)
39.16	2.3005	33.3	(0,2,0)
45.53	1.9923	45.0	(2,0,2)
45.53	1.9922	22.5	(2,2,0)
51.27	1.7820	1.2	(2,1,3)
56.58	1.6267	1.1	(3,2,3)
66.35	1.4088	14.4	(2,2,4)
66.36	1.4087	14.4	(4,2,2)
66.36	1.4087	14.4	(2,4,2)
79.83	1.2014	16.4	(4,0,2)
79.83	1.2014	16.4	(2,4,4)
79.84	1.2013	4.1	(4,2,0)
79.84	1.2013	8.2	(4,4,2)
79.84	1.2013	4.1	(2,4,0)
84.17	1.1502	3.7	(4,0,0)
84.17	1.1502	7.5	(4,4,4)
84.17	1.1502	3.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.77431

eV/atom

Energy/atom

-28.00403

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0040

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0188

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4316

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.993

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Interstitial Alloy

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (1)

aaahaffq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202358

Reference Citation

The crystal structure and related material properties of Hf2Rh6C were obtained from the Materials Project database (MP-ID: mp-3202358, 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_Hf2Rh6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63490469
_cell_length_b   5.63490331
_cell_length_c   5.63511752
_cell_angle_alpha   59.99874245
_cell_angle_beta   59.99875053
_cell_angle_gamma   60.00250454
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Rh6C
_chemical_formula_sum   'Hf2 Rh6 C1'
_cell_volume   126.52053314
_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  0.25000000  0.25000000  0.25000000  1.0
  Hf  Hf1  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh2  1  0.74606046  0.25394054  0.25394054  1.0
  Rh  Rh3  1  0.25394054  0.74606046  0.25394054  1.0
  Rh  Rh4  1  0.74604320  0.74604320  0.25395780  1.0
  Rh  Rh5  1  0.25395680  0.25395680  0.74604420  1.0
  Rh  Rh6  1  0.74605946  0.25394154  0.74605946  1.0
  Rh  Rh7  1  0.25394154  0.74605946  0.74605946  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0

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