LaMg6Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021386 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Ti

MP-ID

mp-1021386

Elements

Sites

Density

2.8082

g/cm³

Volume

393.35

Å³

Cell a

5.2430

Cell b

6.4451

Cell c

11.6404

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
15.22	5.8202	41.8	(0,0,2)
15.72	5.6385	28.1	(0,1,1)
16.91	5.2430	32.8	(1,0,0)
22.83	3.8955	32.2	(1,0,2)
23.17	3.8396	31.5	(1,1,1)
26.82	3.3242	9.6	(0,1,3)
27.68	3.2226	10.2	(0,2,0)
30.72	2.9101	17.9	(0,0,4)
31.74	2.8193	33.8	(0,2,2)
31.88	2.8075	12.5	(1,1,3)
32.62	2.7454	12.8	(1,2,0)
34.20	2.6215	37.5	(2,0,0)
35.27	2.5444	54.4	(1,0,4)
36.18	2.4830	100.0	(1,2,2)
37.63	2.3902	8.9	(2,0,2)
37.85	2.3771	6.9	(2,1,1)
41.23	2.1896	4.4	(0,1,5)
41.83	2.1598	6.4	(0,2,4)
42.80	2.1127	3.6	(0,3,1)
43.99	2.0584	5.3	(2,1,3)
44.55	2.0336	5.5	(2,2,0)
44.86	2.0205	3.6	(1,1,5)
45.42	1.9970	10.3	(1,2,4)
46.33	1.9596	3.6	(1,3,1)

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Energy Properties

Formation Energy/atom

0.16492

eV/atom

Energy/atom

-2.66187

eV/atom

Energy above Hull

0.2199

eV/atom

Uncorrected Energy

-2.6619

eV/atom

Volume/atom

24.58

Å³

c/a Ratio

2.2202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5940

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009140

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

8.1312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1101

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.682

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021386

Reference Citation

The crystal structure and related material properties of LaMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021386, 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_LaMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24300000
_cell_length_b   6.44509700
_cell_length_c   11.64041600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Ti
_chemical_formula_sum   'La2 Mg12 Ti2'
_cell_volume   393.34878849
_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
  La  La0  1  0.50000000  0.50000000  0.16765200  1.0
  La  La1  1  0.50000000  0.00000000  0.66765200  1.0
  Mg  Mg2  1  0.50000000  0.25267500  0.41883800  1.0
  Mg  Mg3  1  0.50000000  0.74732500  0.41883800  1.0
  Mg  Mg4  1  0.00000000  0.76555800  0.08332300  1.0
  Mg  Mg5  1  0.00000000  0.23444200  0.08332300  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.32524300  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33968500  1.0
  Mg  Mg8  1  0.50000000  0.75267500  0.91883800  1.0
  Mg  Mg9  1  0.50000000  0.24732500  0.91883800  1.0
  Mg  Mg10  1  0.00000000  0.26555800  0.58332300  1.0
  Mg  Mg11  1  0.00000000  0.73444200  0.58332300  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.82524300  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83968500  1.0
  Ti  Ti14  1  0.50000000  0.00000000  0.16309400  1.0
  Ti  Ti15  1  0.50000000  0.50000000  0.66309400  1.0

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