BaMg6Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021462 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Ti

MP-ID

mp-1021462

Elements

Sites

Density

2.5961

g/cm³

Volume

423.46

Å³

Cell a

5.2699

Cell b

7.0399

Cell c

11.4142

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
14.78	5.9919	21.1	(0,1,1)
15.53	5.7071	30.4	(0,0,2)
16.82	5.2699	26.6	(1,0,0)
22.47	3.9572	29.9	(1,1,1)
22.97	3.8717	26.6	(1,0,2)
25.30	3.5200	10.7	(0,2,0)
26.63	3.3472	8.2	(0,1,3)
29.82	2.9960	29.4	(0,2,2)
30.54	2.9271	11.8	(1,2,0)
31.35	2.8536	17.5	(0,0,4)
31.67	2.8254	10.0	(1,1,3)
34.02	2.6350	32.1	(2,0,0)
34.43	2.6045	100.0	(1,2,2)
35.78	2.5093	38.0	(1,0,4)
37.28	2.4120	4.8	(2,1,1)
37.60	2.3923	6.7	(2,0,2)
39.19	2.2986	4.3	(0,3,1)
40.70	2.2167	6.1	(0,2,4)
41.59	2.1715	4.4	(0,1,5)
42.87	2.1094	5.1	(2,2,0)
42.93	2.1069	2.6	(1,3,1)
43.72	2.0704	4.4	(2,1,3)
44.33	2.0433	7.6	(1,2,4)
45.16	2.0078	2.4	(1,1,5)

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Energy Properties

Formation Energy/atom

0.27299

eV/atom

Energy/atom

-2.17667

eV/atom

Energy above Hull

0.3056

eV/atom

Uncorrected Energy

-2.1767

eV/atom

Volume/atom

26.47

Å³

c/a Ratio

2.1659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7209

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.2347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1676

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021462

Reference Citation

The crystal structure and related material properties of BaMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021462, 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_BaMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26989000
_cell_length_b   7.03991100
_cell_length_c   11.41420400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Ti
_chemical_formula_sum   'Ba2 Mg12 Ti2'
_cell_volume   423.46190711
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.50000000  0.50000000  0.83529400  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.33529400  1.0
  Mg  Mg2  1  0.50000000  0.24995100  0.08379700  1.0
  Mg  Mg3  1  0.50000000  0.75004900  0.08379700  1.0
  Mg  Mg4  1  0.00000000  0.22012600  0.91507000  1.0
  Mg  Mg5  1  0.00000000  0.77987400  0.91507000  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.17173100  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.64672200  1.0
  Mg  Mg8  1  0.50000000  0.74995100  0.58379700  1.0
  Mg  Mg9  1  0.50000000  0.25004900  0.58379700  1.0
  Mg  Mg10  1  0.00000000  0.72012600  0.41507000  1.0
  Mg  Mg11  1  0.00000000  0.27987400  0.41507000  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.67173100  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.14672200  1.0
  Ti  Ti14  1  0.50000000  0.50000000  0.34852400  1.0
  Ti  Ti15  1  0.50000000  0.00000000  0.84852400  1.0

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