Mg6TiBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021362 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiBi

MP-ID

mp-1021362

Elements

Sites

Density

3.7039

g/cm³

Volume

361.06

Å³

Cell a

5.1103

Cell b

6.5002

Cell c

10.8694

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
15.89	5.5787	100.0	(0,1,1)
16.31	5.4347	36.2	(0,0,2)
17.35	5.1103	27.4	(1,0,0)
23.61	3.7683	65.3	(1,1,1)
23.90	3.7229	40.7	(1,0,2)
27.44	3.2501	16.0	(0,2,0)
28.20	3.1647	18.3	(0,1,3)
32.09	2.7894	34.0	(0,2,2)
32.65	2.7424	12.6	(1,2,0)
32.96	2.7173	12.9	(0,0,4)
33.30	2.6906	38.8	(1,1,3)
35.12	2.5552	34.5	(2,0,0)
36.71	2.4484	93.2	(1,2,2)
37.49	2.3992	47.9	(1,0,4)
38.76	2.3231	23.3	(2,1,1)
38.95	2.3123	9.1	(2,0,2)
42.54	2.1249	9.8	(0,3,1)
43.41	2.0847	7.1	(0,2,4)
43.92	2.0616	8.3	(0,1,5)
45.14	2.0087	8.5	(2,2,0)
45.63	1.9881	10.7	(2,1,3)
46.27	1.9621	10.5	(1,3,1)
47.08	1.9303	13.6	(1,2,4)
47.56	1.9119	11.0	(1,1,5)

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Energy Properties

Formation Energy/atom

0.06592

eV/atom

Energy/atom

-2.63013

eV/atom

Energy above Hull

0.1218

eV/atom

Uncorrected Energy

-2.6301

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

2.1270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009990

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

3.8329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2363

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.747

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021362

Reference Citation

The crystal structure and related material properties of Mg6TiBi were obtained from the Materials Project database (MP-ID: mp-1021362, 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_Mg6TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11029300
_cell_length_b   6.50015300
_cell_length_c   10.86937300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiBi
_chemical_formula_sum   'Mg12 Ti2 Bi2'
_cell_volume   361.05542341
_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
  Mg  Mg0  1  0.00000000  0.74102200  0.57968200  1.0
  Mg  Mg1  1  0.00000000  0.25897800  0.57968200  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33527800  1.0
  Mg  Mg3  1  0.50000000  0.74582200  0.41570600  1.0
  Mg  Mg4  1  0.50000000  0.25417800  0.41570600  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16652200  1.0
  Mg  Mg6  1  0.00000000  0.24102200  0.07968200  1.0
  Mg  Mg7  1  0.00000000  0.75897800  0.07968200  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83527800  1.0
  Mg  Mg9  1  0.50000000  0.24582200  0.91570600  1.0
  Mg  Mg10  1  0.50000000  0.75417800  0.91570600  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66652200  1.0
  Ti  Ti12  1  0.00000000  0.00000000  0.83439000  1.0
  Ti  Ti13  1  0.00000000  0.50000000  0.33439000  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.67303200  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.17303200  1.0

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