HfMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017120 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6C

MP-ID

mp-1017120

Elements

Sites

Density

3.6046

g/cm³

Volume

309.88

Å³

Cell a

4.7280

Cell b

5.4307

Cell c

12.0686

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
14.68	6.0343	59.9	(0,0,2)
17.91	4.9524	100.0	(0,1,1)
18.77	4.7280	32.8	(1,0,0)
23.91	3.7217	32.3	(1,0,2)
26.06	3.4198	96.4	(1,1,1)
27.59	3.2326	35.9	(0,1,3)
29.61	3.0172	11.2	(0,0,4)
32.99	2.7153	8.2	(0,2,0)
33.58	2.6685	60.8	(1,1,3)
35.29	2.5434	75.3	(1,0,4)
36.28	2.4762	40.6	(0,2,2)
38.07	2.3640	35.6	(2,0,0)
38.22	2.3546	11.0	(1,2,0)
40.92	2.2057	22.2	(0,1,5)
41.00	2.2011	9.6	(2,0,2)
41.15	2.1936	70.4	(1,2,2)
42.37	2.1334	23.8	(2,1,1)
44.91	2.0183	6.7	(0,2,4)
45.07	2.0114	2.0	(0,0,6)
45.37	1.9989	17.7	(1,1,5)
47.66	1.9082	16.7	(2,1,3)
48.95	1.8608	5.8	(2,0,4)
49.08	1.8563	9.5	(1,2,4)
49.23	1.8509	6.4	(1,0,6)

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Energy Properties

Formation Energy/atom

0.56595

eV/atom

Energy/atom

-3.05542

eV/atom

Energy above Hull

0.8004

eV/atom

Uncorrected Energy

-3.0554

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

2.5526

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0136

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4106

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017120

Reference Citation

The crystal structure and related material properties of HfMg6C were obtained from the Materials Project database (MP-ID: mp-1017120, 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_HfMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72802200
_cell_length_b   5.43066200
_cell_length_c   12.06860400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6C
_chemical_formula_sum   'Hf2 Mg12 C2'
_cell_volume   309.87696909
_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  0.50000000  0.50000000  0.18756700  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.68756700  1.0
  Mg  Mg2  1  0.50000000  0.25278200  0.44764900  1.0
  Mg  Mg3  1  0.50000000  0.74721800  0.44764900  1.0
  Mg  Mg4  1  0.00000000  0.75167300  0.07856400  1.0
  Mg  Mg5  1  0.00000000  0.24832700  0.07856400  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.29534000  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.34284800  1.0
  Mg  Mg8  1  0.50000000  0.75278200  0.94764900  1.0
  Mg  Mg9  1  0.50000000  0.24721800  0.94764900  1.0
  Mg  Mg10  1  0.00000000  0.25167300  0.57856400  1.0
  Mg  Mg11  1  0.00000000  0.74832700  0.57856400  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.79534000  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.84284800  1.0
  C  C14  1  0.50000000  0.00000000  0.12181500  1.0
  C  C15  1  0.50000000  0.50000000  0.62181500  1.0

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