Mg14TiCrO16

High-Entropy Materials HEA

MP-ID: mp-1034067 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg14TiCrO16

MP-ID

mp-1034067

Elements

Sites

Density

3.6511

g/cm³

Volume

316.60

Å³

Cell a

8.6318

Cell b

8.6318

Cell c

4.2492

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 17)

2θ	d (Å)	I	hkl
14.51	6.1036	4.8	(1,1,0)
20.58	4.3159	3.5	(2,0,0)
20.91	4.2492	1.6	(0,0,1)
25.54	3.4873	3.7	(1,1,1)
29.26	3.0518	1.4	(2,2,0)
29.50	3.0279	2.7	(2,0,1)
32.81	2.7296	2.8	(3,1,0)
36.24	2.4788	23.3	(2,2,1)
39.23	2.2966	2.4	(3,1,1)
41.86	2.1580	100.0	(4,0,0)
42.55	2.1246	47.7	(0,0,2)
54.75	1.6766	1.0	(3,1,2)
60.69	1.5259	28.1	(4,4,0)
61.22	1.5140	54.8	(4,0,2)
72.78	1.2994	9.2	(6,2,1)
73.75	1.2848	4.4	(2,2,3)
76.93	1.2394	24.9	(4,4,2)

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Energy Properties

Formation Energy/atom

-2.89010

eV/atom

Energy/atom

-6.62580

eV/atom

Energy above Hull

0.1046

eV/atom

Uncorrected Energy

-6.2198

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

0.4923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007900

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

0.3494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0492

smaller = more stable mixing

VEC

3.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgvrv aaacgvvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034067

Reference Citation

The crystal structure and related material properties of Mg14TiCrO16 were obtained from the Materials Project database (MP-ID: mp-1034067, 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_Mg14TiCrO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63181337
_cell_length_b   8.63181337
_cell_length_c   4.24917240
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiCrO16
_chemical_formula_sum   'Mg14 Ti1 Cr1 O16'
_cell_volume   316.59819574
_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  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.25458942  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.74541058  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24816525  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75183475  0.50000000  1.0
  Mg  Mg6  1  0.25458942  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24816525  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.74541058  -0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75183475  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25114236  0.25114236  0.00000000  1.0
  Mg  Mg11  1  0.25114236  0.74885764  -0.00000000  1.0
  Mg  Mg12  1  0.74885764  0.25114236  0.00000000  1.0
  Mg  Mg13  1  0.74885764  0.74885764  -0.00000000  1.0
  Ti  Ti14  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.00000000  1.0
  O  O16  1  0.25243819  -0.00000000  0.00000000  1.0
  O  O17  1  0.23881431  0.50000000  0.00000000  1.0
  O  O18  1  0.74756181  -0.00000000  -0.00000000  1.0
  O  O19  1  0.76118569  0.50000000  0.00000000  1.0
  O  O20  1  0.24971187  0.24971187  0.50000000  1.0
  O  O21  1  0.24971187  0.75028813  0.50000000  1.0
  O  O22  1  0.75028813  0.24971187  0.50000000  1.0
  O  O23  1  0.75028813  0.75028813  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  0.25243819  -0.00000000  1.0
  O  O29  1  0.00000000  0.74756181  0.00000000  1.0
  O  O30  1  0.50000000  0.23881431  -0.00000000  1.0
  O  O31  1  0.50000000  0.76118569  0.00000000  1.0

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