BaMg14Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026436 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14Ti

MP-ID

mp-1026436

Elements

Sites

Density

2.2261

g/cm³

Volume

391.96

Å³

Cell a

6.5954

Cell b

6.5954

Cell c

10.4046

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.50	10.4046	9.2	(0,0,0,1)
15.51	5.7118	27.5	(1,0,-1,0)
17.04	5.2023	8.4	(0,0,0,2)
17.71	5.0070	10.8	(1,0,-1,1)
17.71	5.0070	5.4	(0,1,-1,1)
23.13	3.8461	24.8	(1,0,-1,2)
25.69	3.4682	3.0	(0,0,0,3)
27.04	3.2977	2.7	(2,-1,-1,0)
27.04	3.2977	5.3	(1,1,-2,0)
28.39	3.1436	2.4	(2,-1,-1,1)
28.39	3.1436	4.7	(1,1,-2,1)
30.15	2.9645	6.8	(1,0,-1,3)
31.32	2.8559	28.1	(2,0,-2,0)
32.14	2.7853	9.9	(2,-1,-1,2)
32.51	2.7540	3.3	(2,0,-2,1)
32.51	2.7540	1.7	(0,2,-2,1)
34.48	2.6012	23.4	(0,0,0,4)
35.87	2.5035	100.0	(2,0,-2,2)
37.64	2.3898	1.6	(2,-1,-1,3)
38.01	2.3673	5.7	(1,0,-1,4)
40.94	2.2046	1.7	(2,0,-2,3)
41.84	2.1589	3.6	(3,-1,-2,0)
41.84	2.1589	1.8	(1,2,-3,0)
42.78	2.1138	3.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

0.15484

eV/atom

Energy/atom

-1.88523

eV/atom

Energy above Hull

0.1724

eV/atom

Uncorrected Energy

-1.8852

eV/atom

Volume/atom

24.50

Å³

c/a Ratio

1.5776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.2473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1191

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.708

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026436

Reference Citation

The crystal structure and related material properties of BaMg14Ti were obtained from the Materials Project database (MP-ID: mp-1026436, 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_BaMg14Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59543370
_cell_length_b   6.59543313
_cell_length_c   10.40463792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Ti
_chemical_formula_sum   'Ba1 Mg14 Ti1'
_cell_volume   391.96227656
_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
  Ba  Ba0  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16446235  0.83223068  0.12500000  1.0
  Mg  Mg2  1  0.18116508  0.84058204  0.62500000  1.0
  Mg  Mg3  1  0.66776932  0.33553765  0.12500000  1.0
  Mg  Mg4  1  0.65941796  0.31883492  0.62500000  1.0
  Mg  Mg5  1  0.66776932  0.83223068  0.12500000  1.0
  Mg  Mg6  1  0.65941796  0.84058204  0.62500000  1.0
  Mg  Mg7  1  0.33685156  0.16314844  0.35764699  1.0
  Mg  Mg8  1  0.33685156  0.16314844  0.89235301  1.0
  Mg  Mg9  1  0.33685156  0.67370412  0.35764699  1.0
  Mg  Mg10  1  0.33685156  0.67370412  0.89235301  1.0
  Mg  Mg11  1  0.82629588  0.16314844  0.35764699  1.0
  Mg  Mg12  1  0.82629588  0.16314844  0.89235301  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38070711  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86929289  1.0
  Ti  Ti15  1  0.16666700  0.33333300  0.12500000  1.0

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