HfMg14CoO16

High-Entropy Materials HEA

MP-ID: mp-1034829 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfMg14CoO16

MP-ID

mp-1034829

Elements

Sites

Density

4.3201

g/cm³

Volume

320.45

Å³

Cell a

8.6465

Cell b

8.6416

Cell c

4.2887

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
10.23	8.6465	100.0	(1,0,0)
10.24	8.6416	32.7	(0,1,0)
14.49	6.1123	35.2	(1,1,0)
20.54	4.3233	24.3	(2,0,0)
20.56	4.3208	24.6	(0,2,0)
20.71	4.2887	23.5	(0,0,1)
23.00	3.8664	13.9	(2,1,0)
23.01	3.8651	35.8	(1,2,0)
23.15	3.8420	33.8	(1,0,1)
23.15	3.8416	13.8	(0,1,1)
25.37	3.5107	26.0	(1,1,1)
29.22	3.0561	20.7	(2,2,0)
29.33	3.0447	20.3	(2,0,1)
29.34	3.0438	20.2	(0,2,1)
31.03	2.8822	11.0	(3,0,0)
31.05	2.8805	4.9	(0,3,0)
31.15	2.8717	16.5	(2,1,1)
31.15	2.8711	34.7	(1,2,1)
32.75	2.7341	5.7	(3,1,0)
32.77	2.7329	6.1	(1,3,0)
36.09	2.4889	74.3	(2,2,1)
37.51	2.3977	11.9	(3,2,0)
37.52	2.3972	3.4	(2,3,0)
37.60	2.3922	12.4	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.86107

eV/atom

Energy/atom

-6.58246

eV/atom

Energy above Hull

0.1743

eV/atom

Uncorrected Energy

-6.1878

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

0.4960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.8478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0520

smaller = more stable mixing

VEC

3.281

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.350

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgwvd aaacgxad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034829

Reference Citation

The crystal structure and related material properties of HfMg14CoO16 were obtained from the Materials Project database (MP-ID: mp-1034829, 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_HfMg14CoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64652174
_cell_length_b   8.64158022
_cell_length_c   4.28864758
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14CoO16
_chemical_formula_sum   'Hf1 Mg14 Co1 O16'
_cell_volume   320.44607992
_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  0.23313475  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76686525  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24711485  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75288515  0.50000000  1.0
  Mg  Mg7  1  0.24726153  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.25776010  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.75273847  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.74223990  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25424365  0.24019340  0.00000000  1.0
  Mg  Mg12  1  0.25424365  0.75980660  0.00000000  1.0
  Mg  Mg13  1  0.74575635  0.24019340  0.00000000  1.0
  Mg  Mg14  1  0.74575635  0.75980660  0.00000000  1.0
  Co  Co15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26392623  0.00000000  0.00000000  1.0
  O  O17  1  0.25434372  0.50000000  0.00000000  1.0
  O  O18  1  0.73607377  0.00000000  0.00000000  1.0
  O  O19  1  0.74565628  0.50000000  0.00000000  1.0
  O  O20  1  0.24811314  0.25107996  0.50000000  1.0
  O  O21  1  0.24811314  0.74892004  0.50000000  1.0
  O  O22  1  0.75188686  0.25107996  0.50000000  1.0
  O  O23  1  0.75188686  0.74892004  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  0.26226113  0.00000000  1.0
  O  O29  1  0.00000000  0.73773887  0.00000000  1.0
  O  O30  1  0.50000000  0.25296576  0.00000000  1.0
  O  O31  1  0.50000000  0.74703424  0.00000000  1.0

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