HfMg6Nb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016605 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Nb

MP-ID

mp-1016605

Elements

Sites

Density

4.0076

g/cm³

Volume

345.75

Å³

Cell a

4.9634

Cell b

6.1813

Cell c

11.2696

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
15.73	5.6348	40.4	(0,0,2)
16.36	5.4196	100.0	(0,1,1)
17.87	4.9634	5.3	(1,0,0)
23.89	3.7245	18.9	(1,0,2)
24.32	3.6603	16.2	(1,1,1)
27.79	3.2102	14.0	(0,1,3)
28.89	3.0907	13.7	(0,2,0)
31.76	2.8174	1.3	(0,0,4)
33.06	2.7098	37.0	(0,2,2)
33.24	2.6955	26.9	(1,1,3)
34.18	2.6236	2.3	(1,2,0)
36.20	2.4817	28.2	(2,0,0)
36.68	2.4502	50.8	(1,0,4)
37.83	2.3784	50.5	(1,2,2)
39.69	2.2712	8.2	(2,0,2)
39.96	2.2564	21.7	(2,1,1)
42.70	2.1175	1.3	(0,1,5)
43.46	2.0821	2.0	(0,2,4)
44.71	2.0268	7.4	(0,3,1)
46.24	1.9634	7.1	(2,1,3)
46.63	1.9477	17.7	(1,1,5)
46.96	1.9351	7.3	(2,2,0)
47.35	1.9200	13.5	(1,2,4)
48.52	1.8764	3.2	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.17401

eV/atom

Energy/atom

-3.55616

eV/atom

Energy above Hull

0.1740

eV/atom

Uncorrected Energy

-3.5562

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

2.2705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

1.6253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0964

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfvzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016605

Reference Citation

The crystal structure and related material properties of HfMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016605, 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_HfMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96338000
_cell_length_b   6.18131900
_cell_length_c   11.26955100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Nb
_chemical_formula_sum   'Hf2 Mg12 Nb2'
_cell_volume   345.75247413
_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  0.19589400  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.69589400  1.0
  Mg  Mg2  1  0.00000000  0.74504400  0.07416300  1.0
  Mg  Mg3  1  0.00000000  0.25495600  0.07416300  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32896400  1.0
  Mg  Mg5  1  0.50000000  0.25836900  0.42598500  1.0
  Mg  Mg6  1  0.50000000  0.74163100  0.42598500  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.17060300  1.0
  Mg  Mg8  1  0.00000000  0.24504400  0.57416300  1.0
  Mg  Mg9  1  0.00000000  0.75495600  0.57416300  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82896400  1.0
  Mg  Mg11  1  0.50000000  0.75836900  0.92598500  1.0
  Mg  Mg12  1  0.50000000  0.24163100  0.92598500  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.67060300  1.0
  Nb  Nb14  1  0.00000000  0.50000000  0.30424400  1.0
  Nb  Nb15  1  0.00000000  0.00000000  0.80424400  1.0

Get direct link