LaMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021256 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Si

MP-ID

mp-1021256

Elements

Sites

Density

2.7010

g/cm³

Volume

384.64

Å³

Cell a

4.7084

Cell b

6.2813

Cell c

13.0057

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
13.62	6.5029	38.2	(0,0,2)
15.67	5.6562	85.6	(0,1,1)
18.85	4.7084	27.6	(1,0,0)
23.33	3.8137	45.8	(1,0,2)
24.60	3.6187	72.4	(1,1,1)
24.96	3.5680	26.0	(0,1,3)
27.43	3.2514	11.4	(0,0,4)
28.42	3.1407	11.8	(0,2,0)
31.46	2.8437	68.3	(1,1,3)
31.64	2.8281	67.6	(0,2,2)
33.49	2.6755	86.1	(1,0,4)
34.32	2.6127	12.8	(1,2,0)
37.08	2.4244	100.0	(1,2,2)
37.42	2.4032	28.2	(0,1,5)
38.23	2.3542	41.6	(2,0,0)
39.91	2.2589	9.2	(0,2,4)
40.76	2.2136	5.6	(2,0,2)
41.55	2.1734	14.8	(2,1,1)
41.67	2.1676	6.4	(0,0,6)
42.22	2.1405	16.5	(1,1,5)
43.79	2.0672	6.6	(0,3,1)
44.48	2.0367	9.7	(1,2,4)
46.10	1.9690	1.4	(1,0,6)
46.20	1.9650	10.3	(2,1,3)

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Energy Properties

Formation Energy/atom

0.00324

eV/atom

Energy/atom

-2.51478

eV/atom

Energy above Hull

0.2002

eV/atom

Uncorrected Energy

-2.5237

eV/atom

Volume/atom

24.04

Å³

c/a Ratio

2.7623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.125

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

0.4103

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2163

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.685

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021256

Reference Citation

The crystal structure and related material properties of LaMg6Si were obtained from the Materials Project database (MP-ID: mp-1021256, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LaMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70837300
_cell_length_b   6.28133100
_cell_length_c   13.00571300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Si
_chemical_formula_sum   'La2 Mg12 Si2'
_cell_volume   384.64200181
_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  0.00000000  0.50000000  0.29514500  1.0
  La  La1  1  0.00000000  0.00000000  0.79514500  1.0
  Mg  Mg2  1  0.00000000  0.24384900  0.07152200  1.0
  Mg  Mg3  1  0.00000000  0.75615100  0.07152200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.35348600  1.0
  Mg  Mg5  1  0.50000000  0.74882500  0.43954000  1.0
  Mg  Mg6  1  0.50000000  0.25117500  0.43954000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.19914600  1.0
  Mg  Mg8  1  0.00000000  0.74384900  0.57152200  1.0
  Mg  Mg9  1  0.00000000  0.25615100  0.57152200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.85348600  1.0
  Mg  Mg11  1  0.50000000  0.24882500  0.93954000  1.0
  Mg  Mg12  1  0.50000000  0.75117500  0.93954000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.69914600  1.0
  Si  Si14  1  0.50000000  0.50000000  0.13009900  1.0
  Si  Si15  1  0.50000000  0.00000000  0.63009900  1.0

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