Mg14NbCuO16

High-Entropy Materials HEA

MP-ID: mp-1035274 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14NbCuO16

MP-ID

mp-1035274

Elements

Sites

Density

3.9241

g/cm³

Volume

318.52

Å³

Cell a

8.6453

Cell b

8.6805

Cell c

4.2444

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
10.19	8.6805	1.7	(0,1,0)
10.23	8.6453	53.5	(1,0,0)
14.46	6.1256	2.6	(1,1,0)
20.46	4.3403	14.3	(0,2,0)
20.55	4.3227	14.0	(2,0,0)
20.93	4.2444	13.1	(0,0,1)
22.93	3.8789	18.7	(1,2,0)
22.98	3.8694	1.2	(2,1,0)
23.33	3.8130	1.3	(0,1,1)
23.35	3.8100	18.6	(1,0,1)
25.53	3.4887	3.4	(1,1,1)
29.16	3.0628	11.9	(2,2,0)
29.43	3.0346	11.2	(0,2,1)
29.49	3.0285	11.4	(2,0,1)
30.90	2.8935	1.1	(0,3,0)
31.03	2.8818	7.0	(3,0,0)
31.24	2.8633	18.7	(1,2,1)
31.28	2.8595	2.4	(2,1,1)
36.17	2.4837	67.9	(2,2,1)
37.46	2.4008	8.3	(3,2,0)
37.73	2.3842	7.1	(3,0,1)
41.62	2.1701	100.0	(0,4,0)
41.79	2.1613	99.3	(4,0,0)
42.60	2.1222	94.6	(0,0,2)

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Energy Properties

Formation Energy/atom

-2.79173

eV/atom

Energy/atom

-6.42280

eV/atom

Energy above Hull

0.1465

eV/atom

Uncorrected Energy

-6.0793

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

0.4910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0276

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006370

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

5.8228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.054%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0433

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxmg aaacgxqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035274

Reference Citation

The crystal structure and related material properties of Mg14NbCuO16 were obtained from the Materials Project database (MP-ID: mp-1035274, 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

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Raw CIF Data

# generated using pymatgen
data_Mg14NbCuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64531187
_cell_length_b   8.68051075
_cell_length_c   4.24437928
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbCuO16
_chemical_formula_sum   'Mg14 Nb1 Cu1 O16'
_cell_volume   318.52251016
_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
  Mg  Mg0  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg2  1  -0.00000000  0.23417963  0.50000000  1.0
  Mg  Mg3  1  -0.00000000  0.76582037  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24637539  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75362461  0.50000000  1.0
  Mg  Mg6  1  0.24866403  -0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.25854567  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75133597  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.74145433  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25146681  0.24119475  0.00000000  1.0
  Mg  Mg11  1  0.25146681  0.75880525  0.00000000  1.0
  Mg  Mg12  1  0.74853319  0.24119475  -0.00000000  1.0
  Mg  Mg13  1  0.74853319  0.75880525  0.00000000  1.0
  Nb  Nb14  1  -0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu15  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O16  1  0.26721923  0.00000000  -0.00000000  1.0
  O  O17  1  0.25623628  0.50000000  -0.00000000  1.0
  O  O18  1  0.73278077  0.00000000  -0.00000000  1.0
  O  O19  1  0.74376372  0.50000000  -0.00000000  1.0
  O  O20  1  0.24809087  0.25118573  0.50000000  1.0
  O  O21  1  0.24809087  0.74881427  0.50000000  1.0
  O  O22  1  0.75190913  0.25118573  0.50000000  1.0
  O  O23  1  0.75190913  0.74881427  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  0.25536595  0.00000000  1.0
  O  O29  1  -0.00000000  0.74463405  -0.00000000  1.0
  O  O30  1  0.50000000  0.25380938  -0.00000000  1.0
  O  O31  1  0.50000000  0.74619062  0.00000000  1.0

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