SrMg6TiO8

High-Entropy Materials HEA

MP-ID: mp-1031365 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6TiO8

MP-ID

mp-1031365

Elements

Sites

Density

3.8304

g/cm³

Volume

177.45

Å³

Cell a

8.8131

Cell b

4.4871

Cell c

4.4871

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 24)

2θ	d (Å)	I	hkl
10.04	8.8131	37.9	(1,0,0)
19.79	4.4871	5.4	(0,1,0)
20.15	4.4065	13.2	(2,0,0)
22.23	3.9987	6.9	(1,1,0)
28.12	3.1729	10.8	(0,1,1)
28.39	3.1440	5.1	(2,1,0)
29.93	2.9853	19.2	(1,1,1)
30.43	2.9377	10.3	(3,0,0)
34.84	2.5749	42.2	(2,1,1)
36.56	2.4578	3.9	(3,1,0)
40.19	2.2436	100.0	(0,2,0)
40.96	2.2033	44.6	(4,0,0)
41.53	2.1742	5.0	(1,2,0)
41.91	2.1556	5.9	(3,1,1)
45.18	2.0067	1.4	(0,2,1)
45.36	1.9993	6.0	(2,2,0)
45.88	1.9777	1.1	(4,1,0)
46.41	1.9566	2.3	(1,2,1)
49.94	1.8263	2.3	(2,2,1)
50.43	1.8097	4.0	(4,1,1)
51.24	1.7830	8.6	(3,2,0)
55.45	1.6570	2.3	(3,2,1)
58.15	1.5864	29.6	(0,2,2)
58.73	1.5720	54.1	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.77214

eV/atom

Energy/atom

-6.45679

eV/atom

Energy above Hull

0.2646

eV/atom

Uncorrected Energy

-6.1133

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

0.5091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9583

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011040

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

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.2087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0784

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrrx aaacgrvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031365

Reference Citation

The crystal structure and related material properties of SrMg6TiO8 were obtained from the Materials Project database (MP-ID: mp-1031365, 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_SrMg6TiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81307750
_cell_length_b   4.48712699
_cell_length_c   4.48712699
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6TiO8
_chemical_formula_sum   'Sr1 Mg6 Ti1 O8'
_cell_volume   177.44522232
_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
  Sr  Sr0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.26309916  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.73690084  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.26309916  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.73690084  0.50000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.25732003  0.00000000  -0.00000000  1.0
  O  O9  1  0.74267997  -0.00000000  0.00000000  1.0
  O  O10  1  0.27344329  0.50000000  0.50000000  1.0
  O  O11  1  0.72655671  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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