HfMg14NiO16

高熵材料 HEA

MP-ID: mp-1034711 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfMg14NiO16

MP-ID

mp-1034711

Elements

Sites

Density

4.2929

g/cm³

Volume

322.39

Å³

Cell a

8.6012

Cell b

8.7948

Cell c

4.2618

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
10.06	8.7948	30.7	(0,1,0)
10.28	8.6012	100.0	(1,0,0)
14.40	6.1493	33.5	(1,1,0)
20.19	4.3974	25.9	(0,2,0)
20.65	4.3006	24.0	(2,0,0)
20.84	4.2618	23.3	(0,0,1)
22.71	3.9154	36.9	(1,2,0)
23.02	3.8634	13.4	(2,1,0)
23.19	3.8352	13.1	(0,1,1)
23.29	3.8187	34.2	(1,0,1)
25.43	3.5028	24.2	(1,1,1)
29.04	3.0746	21.2	(2,2,0)
29.18	3.0604	20.6	(0,2,1)
29.51	3.0272	20.0	(2,0,1)
30.49	2.9316	5.0	(0,3,0)
31.02	2.8833	35.4	(1,2,1)
31.20	2.8671	10.6	(3,0,0)
31.25	2.8624	15.6	(2,1,1)
32.26	2.7749	5.6	(1,3,0)
32.86	2.7259	5.3	(3,1,0)
36.02	2.4935	74.0	(2,2,1)
37.11	2.4223	2.9	(2,3,0)
37.23	2.4153	2.9	(0,3,1)
37.45	2.4017	12.4	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.84953

eV/atom

Energy/atom

-6.52863

eV/atom

Energy above Hull

0.1859

eV/atom

Uncorrected Energy

-6.1057

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

0.4955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9816

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

2.3675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0516

smaller = more stable mixing

VEC

3.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgwqp aaacgwvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034711

Reference Citation

The crystal structure and related material properties of HfMg14NiO16 were obtained from the Materials Project database (MP-ID: mp-1034711, 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_HfMg14NiO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60122724
_cell_length_b   8.79479485
_cell_length_c   4.26176146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14NiO16
_chemical_formula_sum   'Hf1 Mg14 Ni1 O16'
_cell_volume   322.38533114
_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  0.00000000  0.50000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.23184704  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76815296  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24668208  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75331792  0.50000000  1.0
  Mg  Mg7  1  0.24872657  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.25804137  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.75127343  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.74195863  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25284732  0.23911049  0.00000000  1.0
  Mg  Mg12  1  0.25284732  0.76088951  -0.00000000  1.0
  Mg  Mg13  1  0.74715268  0.23911049  0.00000000  1.0
  Mg  Mg14  1  0.74715268  0.76088951  0.00000000  1.0
  Ni  Ni15  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O16  1  0.26167388  0.00000000  -0.00000000  1.0
  O  O17  1  0.25455111  0.50000000  -0.00000000  1.0
  O  O18  1  0.73832612  0.00000000  -0.00000000  1.0
  O  O19  1  0.74544889  0.50000000  -0.00000000  1.0
  O  O20  1  0.24811583  0.24947739  0.50000000  1.0
  O  O21  1  0.24811583  0.75052261  0.50000000  1.0
  O  O22  1  0.75188417  0.24947739  0.50000000  1.0
  O  O23  1  0.75188417  0.75052261  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.26768693  -0.00000000  1.0
  O  O29  1  -0.00000000  0.73231307  -0.00000000  1.0
  O  O30  1  0.50000000  0.25226538  -0.00000000  1.0
  O  O31  1  0.50000000  0.74773462  -0.00000000  1.0

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