NaHfMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017289 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaHfMg6

MP-ID

mp-1017289

Elements

Sites

Density

3.0853

g/cm³

Volume

373.85

Å³

Cell a

5.1792

Cell b

6.4584

Cell c

11.1767

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
15.85	5.5919	82.5	(0,1,1)
15.86	5.5883	41.8	(0,0,2)
17.12	5.1792	35.1	(1,0,0)
23.41	3.7998	65.4	(1,1,1)
23.42	3.7987	32.7	(1,0,2)
27.62	3.2292	10.9	(0,2,0)
27.64	3.2271	22.9	(0,1,3)
32.01	2.7960	30.1	(0,2,2)
32.03	2.7942	19.7	(0,0,4)
32.68	2.7402	14.7	(1,2,0)
32.70	2.7389	28.2	(1,1,3)
34.64	2.5896	34.9	(2,0,0)
36.52	2.4603	100.0	(1,2,2)
36.54	2.4591	43.0	(1,0,4)
38.30	2.3499	19.3	(2,1,1)
38.31	2.3496	9.7	(2,0,2)
42.78	2.1139	6.3	(0,3,1)
42.80	2.1130	7.0	(0,2,4)
42.81	2.1124	6.9	(0,1,5)
44.87	2.0202	6.0	(2,2,0)
44.88	2.0197	12.6	(2,1,3)
46.39	1.9572	12.3	(1,3,1)
46.41	1.9564	11.5	(1,2,4)
46.42	1.9560	11.4	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

0.22241

eV/atom

Energy/atom

-2.41281

eV/atom

Energy above Hull

0.2224

eV/atom

Uncorrected Energy

-2.4128

eV/atom

Volume/atom

23.37

Å³

c/a Ratio

2.1580

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0122

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.000

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

1.4011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1252

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.591

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017289

Reference Citation

The crystal structure and related material properties of NaHfMg6 were obtained from the Materials Project database (MP-ID: mp-1017289, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17918800
_cell_length_b   6.45837700
_cell_length_c   11.17666900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfMg6
_chemical_formula_sum   'Na2 Hf2 Mg12'
_cell_volume   373.85006288
_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
  Na  Na0  1  0.00000000  0.50000000  0.33615600  1.0
  Na  Na1  1  0.00000000  0.00000000  0.83615600  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.15811700  1.0
  Hf  Hf3  1  0.50000000  0.00000000  0.65811700  1.0
  Mg  Mg4  1  0.00000000  0.25752900  0.08613000  1.0
  Mg  Mg5  1  0.00000000  0.74247100  0.08613000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83384300  1.0
  Mg  Mg7  1  0.50000000  0.25012600  0.91769900  1.0
  Mg  Mg8  1  0.50000000  0.74987400  0.91769900  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.66422600  1.0
  Mg  Mg10  1  0.00000000  0.75752900  0.58613000  1.0
  Mg  Mg11  1  0.00000000  0.24247100  0.58613000  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33384300  1.0
  Mg  Mg13  1  0.50000000  0.75012600  0.41769900  1.0
  Mg  Mg14  1  0.50000000  0.24987400  0.41769900  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.16422600  1.0

Get direct link