HfMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017167 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6C

MP-ID

mp-1017167

Elements

Sites

Density

3.1277

g/cm³

Volume

178.56

Å³

Cell a

6.4127

Cell b

6.4127

Cell c

4.4708

α Angle

90.00

β Angle

90.00

γ Angle

103.78

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
14.22	6.2282	100.0	(1,0,0)
17.58	5.0456	40.6	(1,-1,0)
19.86	4.4708	24.5	(0,0,1)
22.46	3.9579	15.4	(1,1,0)
24.51	3.6319	46.5	(1,0,1)
26.64	3.3462	10.1	(1,-1,1)
28.67	3.1141	21.6	(2,0,0)
28.84	3.0958	21.7	(2,-1,0)
30.16	2.9635	20.4	(1,1,1)
35.12	2.5553	79.3	(2,0,1)
35.16	2.5528	19.2	(2,1,0)
35.26	2.5452	32.2	(2,-1,1)
35.59	2.5228	20.3	(2,-2,0)
40.35	2.2354	17.6	(0,0,2)
40.70	2.2168	10.0	(2,1,1)
41.08	2.1971	5.8	(2,-2,1)
42.49	2.1274	4.3	(3,-1,0)
42.99	2.1040	12.7	(1,0,2)
43.60	2.0761	7.2	(3,0,0)
44.32	2.0438	7.5	(1,-1,2)
45.85	1.9789	8.8	(2,2,0)
46.43	1.9557	8.1	(3,-2,0)
46.67	1.9464	4.4	(1,1,2)
47.32	1.9210	9.5	(3,-1,1)

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Energy Properties

Formation Energy/atom

0.24982

eV/atom

Energy/atom

-3.37156

eV/atom

Energy above Hull

0.4843

eV/atom

Uncorrected Energy

-3.3716

eV/atom

Volume/atom

22.32

Å³

c/a Ratio

0.6972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaadcdbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017167

Reference Citation

The crystal structure and related material properties of HfMg6C were obtained from the Materials Project database (MP-ID: mp-1017167, 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   6.41267309
_cell_length_b   6.41267309
_cell_length_c   4.47081600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.77709410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6C
_chemical_formula_sum   'Hf1 Mg6 C1'
_cell_volume   178.56111624
_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  0.63705800  0.36294200  0.50000000  1.0
  Mg  Mg1  1  0.92464000  0.61619200  0.00000000  1.0
  Mg  Mg2  1  0.38380800  0.07536000  0.00000000  1.0
  Mg  Mg3  1  0.40942500  0.59057500  0.00000000  1.0
  Mg  Mg4  1  0.71623200  0.89574800  0.50000000  1.0
  Mg  Mg5  1  0.10425200  0.28376800  0.50000000  1.0
  Mg  Mg6  1  0.20306300  0.79693700  0.50000000  1.0
  C  C7  1  0.62152200  0.37847800  0.00000000  1.0

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