HfMg14CuO16

High-Entropy Materials HEA

MP-ID: mp-1035299 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfMg14CuO16

MP-ID

mp-1035299

Elements

Sites

Density

4.3015

g/cm³

Volume

323.61

Å³

Cell a

8.6765

Cell b

8.7396

Cell c

4.2677

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
10.12	8.7396	28.9	(0,1,0)
10.20	8.6765	100.0	(1,0,0)
14.38	6.1574	31.6	(1,1,0)
20.32	4.3698	25.7	(0,2,0)
20.47	4.3383	24.9	(2,0,0)
20.81	4.2677	23.6	(0,0,1)
22.79	3.9028	36.9	(1,2,0)
22.89	3.8859	12.2	(2,1,0)
23.19	3.8349	11.8	(0,1,1)
23.23	3.8295	34.1	(1,0,1)
25.39	3.5076	22.5	(1,1,1)
29.00	3.0787	21.6	(2,2,0)
29.25	3.0532	20.8	(0,2,1)
29.36	3.0424	20.7	(2,0,1)
30.69	2.9132	4.2	(0,3,0)
30.92	2.8922	11.6	(3,0,0)
31.05	2.8801	35.9	(1,2,1)
31.13	2.8732	14.2	(2,1,1)
32.42	2.7617	5.2	(1,3,0)
32.61	2.7457	4.5	(3,1,0)
35.97	2.4968	74.3	(2,2,1)
37.18	2.4185	2.6	(2,3,0)
37.28	2.4118	12.7	(3,2,0)
37.38	2.4061	2.7	(0,3,1)

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Energy Properties

Formation Energy/atom

-2.86459

eV/atom

Energy/atom

-6.49116

eV/atom

Energy above Hull

0.1708

eV/atom

Uncorrected Energy

-6.1477

eV/atom

Volume/atom

10.11

Å³

c/a Ratio

0.4919

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0290

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

3.4527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0517

smaller = more stable mixing

VEC

3.344

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxnf aaacgxsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035299

Reference Citation

The crystal structure and related material properties of HfMg14CuO16 were obtained from the Materials Project database (MP-ID: mp-1035299, 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_HfMg14CuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67650177
_cell_length_b   8.73961299
_cell_length_c   4.26767535
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14CuO16
_chemical_formula_sum   'Hf1 Mg14 Cu1 O16'
_cell_volume   323.61469605
_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  0.23294262  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76705738  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24701600  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75298400  0.50000000  1.0
  Mg  Mg7  1  0.24876196  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.25810882  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.75123804  -0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.74189118  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25438741  0.23970560  -0.00000000  1.0
  Mg  Mg12  1  0.25438741  0.76029440  -0.00000000  1.0
  Mg  Mg13  1  0.74561259  0.23970560  0.00000000  1.0
  Mg  Mg14  1  0.74561259  0.76029440  0.00000000  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26723046  0.00000000  0.00000000  1.0
  O  O17  1  0.25339663  0.50000000  -0.00000000  1.0
  O  O18  1  0.73276954  0.00000000  0.00000000  1.0
  O  O19  1  0.74660337  0.50000000  0.00000000  1.0
  O  O20  1  0.24793706  0.25078132  0.50000000  1.0
  O  O21  1  0.24793706  0.74921868  0.50000000  1.0
  O  O22  1  0.75206294  0.25078132  0.50000000  1.0
  O  O23  1  0.75206294  0.74921868  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  0.26613128  0.00000000  1.0
  O  O29  1  0.00000000  0.73386872  -0.00000000  1.0
  O  O30  1  0.50000000  0.25418952  -0.00000000  1.0
  O  O31  1  0.50000000  0.74581048  0.00000000  1.0

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