Mg14TiBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026392 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiBi

MP-ID

mp-1026392

Elements

Sites

Density

2.7083

g/cm³

Volume

366.11

Å³

Cell a

6.3721

Cell b

6.3721

Cell c

10.4114

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
8.49	10.4114	50.9	(0,0,0,1)
16.06	5.5184	79.1	(1,0,-1,0)
17.03	5.2057	23.1	(0,0,0,2)
18.19	4.8759	46.0	(1,0,-1,1)
18.19	4.8759	23.0	(0,1,-1,1)
23.49	3.7867	65.0	(1,0,-1,2)
25.67	3.4705	7.2	(0,0,0,3)
28.01	3.1861	21.5	(2,-1,-1,0)
29.32	3.0466	23.8	(2,-1,-1,1)
30.43	2.9378	22.0	(1,0,-1,3)
32.45	2.7592	45.4	(2,0,-2,0)
32.96	2.7175	28.3	(2,-1,-1,2)
33.60	2.6671	17.5	(2,0,-2,1)
34.46	2.6029	38.5	(0,0,0,4)
36.87	2.4379	100.0	(2,0,-2,2)
36.87	2.4379	50.0	(0,2,-2,2)
38.23	2.3541	19.2	(1,0,-1,4)
38.35	2.3470	11.1	(2,-1,-1,3)
41.83	2.1598	8.2	(2,0,-2,3)
43.38	2.0858	4.4	(3,-1,-2,0)
43.38	2.0858	8.8	(2,1,-3,0)
44.29	2.0451	16.0	(3,-1,-2,1)
44.97	2.0157	12.3	(2,-1,-1,4)
46.62	1.9482	6.7	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.05581

eV/atom

Energy/atom

-2.10745

eV/atom

Energy above Hull

0.0837

eV/atom

Uncorrected Energy

-2.1075

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

1.6339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005750

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

4.0229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1771

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.922

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.807

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026392

Reference Citation

The crystal structure and related material properties of Mg14TiBi were obtained from the Materials Project database (MP-ID: mp-1026392, 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_Mg14TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37211088
_cell_length_b   6.37211036
_cell_length_c   10.41139335
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiBi
_chemical_formula_sum   'Mg14 Ti1 Bi1'
_cell_volume   366.10536059
_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  0.16826855  0.83413378  0.12500000  1.0
  Mg  Mg1  1  0.16471142  0.83235521  0.62500000  1.0
  Mg  Mg2  1  0.66586622  0.33173145  0.12500000  1.0
  Mg  Mg3  1  0.66764479  0.33528858  0.62500000  1.0
  Mg  Mg4  1  0.66586622  0.83413378  0.12500000  1.0
  Mg  Mg5  1  0.66764479  0.83235521  0.62500000  1.0
  Mg  Mg6  1  0.33234135  0.16765865  0.36724218  1.0
  Mg  Mg7  1  0.33234135  0.16765865  0.88275782  1.0
  Mg  Mg8  1  0.33234135  0.66468369  0.36724218  1.0
  Mg  Mg9  1  0.33234135  0.66468369  0.88275782  1.0
  Mg  Mg10  1  0.83531631  0.16765865  0.36724218  1.0
  Mg  Mg11  1  0.83531631  0.16765865  0.88275782  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37260679  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87739321  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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