HfMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028376 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg14Ni

MP-ID

mp-1028376

Elements

Sites

Density

2.7981

g/cm³

Volume

342.69

Å³

Cell a

6.3452

Cell b

6.1316

Cell c

10.0604

α Angle

90.00

β Angle

90.00

γ Angle

118.89

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
8.79	10.0604	100.0	(0,0,1)
15.95	5.5554	26.8	(1,0,0)
16.51	5.3684	14.3	(1,-1,0)
17.63	5.0302	20.3	(0,0,2)
18.24	4.8632	35.9	(1,0,1)
18.74	4.7363	20.4	(1,-1,1)
23.86	3.7288	16.8	(1,0,2)
24.25	3.6706	13.1	(1,-1,2)
26.58	3.3535	4.6	(0,0,3)
28.15	3.1702	4.5	(2,-1,0)
29.13	3.0658	5.9	(1,-2,0)
29.54	3.0236	9.9	(2,-1,1)
30.48	2.9327	10.6	(1,-2,1)
31.15	2.8709	9.4	(1,0,3)
31.45	2.8442	9.6	(1,-1,3)
32.23	2.7777	10.1	(2,0,0)
33.38	2.6842	31.2	(2,-2,0)
33.41	2.6820	7.2	(2,-1,2)
33.47	2.6775	6.9	(2,0,1)
34.25	2.6179	8.0	(1,-2,2)
34.59	2.5935	7.2	(2,-2,1)
34.59	2.5935	7.2	(0,2,1)
35.70	2.5151	33.4	(0,0,4)
36.97	2.4316	52.3	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.07721

eV/atom

Energy/atom

-2.33303

eV/atom

Energy above Hull

0.1421

eV/atom

Uncorrected Energy

-2.3330

eV/atom

Volume/atom

21.42

Å³

c/a Ratio

1.5855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.5643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1454

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgngy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028376

Reference Citation

The crystal structure and related material properties of HfMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028376, 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_HfMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34517333
_cell_length_b   6.13162322
_cell_length_c   10.06038509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.89279692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Ni
_chemical_formula_sum   'Hf1 Mg14 Ni1'
_cell_volume   342.69064120
_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  0.14049592  0.82024746  0.12500000  1.0
  Mg  Mg1  1  0.16414450  0.33207175  0.62500000  1.0
  Mg  Mg2  1  0.16851948  0.83425924  0.62500000  1.0
  Mg  Mg3  1  0.63997996  0.33201262  0.12500000  1.0
  Mg  Mg4  1  0.66483455  0.32892461  0.62500000  1.0
  Mg  Mg5  1  0.63997996  0.80796634  0.12500000  1.0
  Mg  Mg6  1  0.66483455  0.83590895  0.62500000  1.0
  Mg  Mg7  1  0.33309498  0.16850792  0.36527908  1.0
  Mg  Mg8  1  0.33309498  0.16850792  0.88472092  1.0
  Mg  Mg9  1  0.33309498  0.66458807  0.36527908  1.0
  Mg  Mg10  1  0.33309498  0.66458807  0.88472092  1.0
  Mg  Mg11  1  0.86117582  0.18058841  0.34922537  1.0
  Mg  Mg12  1  0.86117582  0.18058841  0.90077463  1.0
  Mg  Mg13  1  0.83898500  0.66949300  0.37923595  1.0
  Mg  Mg14  1  0.83898500  0.66949300  0.87076405  1.0
  Ni  Ni15  1  0.18450951  0.34225426  0.12500000  1.0

Get direct link