Mg14NbFeO16

High-Entropy Materials HEA

MP-ID: mp-1035626 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14NbFeO16

MP-ID

mp-1035626

Elements

Sites

Density

3.8780

g/cm³

Volume

319.01

Å³

Cell a

8.6344

Cell b

8.6432

Cell c

4.2746

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	8.6432	4.9	(0,1,0)
10.24	8.6344	46.0	(1,0,0)
14.50	6.1086	5.0	(1,1,0)
20.55	4.3216	11.9	(0,2,0)
20.57	4.3172	12.0	(2,0,0)
20.78	4.2746	11.6	(0,0,1)
23.01	3.8646	16.1	(1,2,0)
23.03	3.8622	2.1	(2,1,0)
23.21	3.8316	2.0	(0,1,1)
23.22	3.8309	16.3	(1,0,1)
25.43	3.5023	3.4	(1,1,1)
29.24	3.0543	10.0	(2,2,0)
29.39	3.0391	9.7	(0,2,1)
29.40	3.0376	9.8	(2,0,1)
31.04	2.8811	1.0	(0,3,0)
31.07	2.8781	6.4	(3,0,0)
31.20	2.8667	16.7	(1,2,1)
31.21	2.8657	2.3	(2,1,1)
32.77	2.7330	1.2	(1,3,0)
32.80	2.7307	1.0	(3,1,0)
36.14	2.4851	65.0	(2,2,1)
37.55	2.3955	6.6	(3,2,0)
37.68	2.3874	6.0	(3,0,1)
39.12	2.3026	1.1	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.78413

eV/atom

Energy/atom

-6.55180

eV/atom

Energy above Hull

0.1541

eV/atom

Uncorrected Energy

-6.1378

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

0.4951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018290

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

92.7714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0444

smaller = more stable mixing

VEC

3.281

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxzu aaacgyea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035626

Reference Citation

The crystal structure and related material properties of Mg14NbFeO16 were obtained from the Materials Project database (MP-ID: mp-1035626, 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_Mg14NbFeO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63440978
_cell_length_b   8.64323098
_cell_length_c   4.27460213
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbFeO16
_chemical_formula_sum   'Mg14 Nb1 Fe1 O16'
_cell_volume   319.01012918
_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  0.24561914  0.50000000  1.0
  Mg  Mg3  1  -0.00000000  0.75438086  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24926276  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75073724  0.50000000  1.0
  Mg  Mg6  1  0.25283239  -0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.25524514  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.74716761  -0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.74475486  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25264833  0.24713961  -0.00000000  1.0
  Mg  Mg11  1  0.25264833  0.75286039  -0.00000000  1.0
  Mg  Mg12  1  0.74735167  0.24713961  -0.00000000  1.0
  Mg  Mg13  1  0.74735167  0.75286039  0.00000000  1.0
  Nb  Nb14  1  -0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe15  1  -0.00000000  -0.00000000  0.00000000  1.0
  O  O16  1  0.25821917  -0.00000000  0.00000000  1.0
  O  O17  1  0.26206284  0.50000000  0.00000000  1.0
  O  O18  1  0.74178083  -0.00000000  0.00000000  1.0
  O  O19  1  0.73793716  0.50000000  -0.00000000  1.0
  O  O20  1  0.24897311  0.24972992  0.50000000  1.0
  O  O21  1  0.24897311  0.75027008  0.50000000  1.0
  O  O22  1  0.75102689  0.24972992  0.50000000  1.0
  O  O23  1  0.75102689  0.75027008  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  0.24390661  0.00000000  1.0
  O  O29  1  -0.00000000  0.75609339  0.00000000  1.0
  O  O30  1  0.50000000  0.24959184  0.00000000  1.0
  O  O31  1  0.50000000  0.75040816  0.00000000  1.0

Get direct link