LaMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017497 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Si

MP-ID

mp-1017497

Elements

Sites

Density

2.6640

g/cm³

Volume

194.99

Å³

Cell a

7.3511

Cell b

7.3511

Cell c

4.9002

α Angle

90.00

β Angle

90.00

γ Angle

132.58

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
13.15	6.7305	63.9	(1,-1,0)
16.38	5.4131	71.6	(1,0,0)
18.10	4.9002	36.5	(0,0,1)
22.44	3.9615	37.1	(1,-1,1)
24.50	3.6328	76.7	(1,0,1)
24.91	3.5742	28.8	(2,-1,0)
26.49	3.3653	13.3	(2,-2,0)
30.23	2.9561	10.3	(1,1,0)
30.97	2.8877	77.9	(2,-1,1)
32.27	2.7741	95.7	(2,-2,1)
33.10	2.7066	59.6	(2,0,0)
35.46	2.5312	13.4	(1,1,1)
36.68	2.4501	33.5	(3,-2,0)
36.68	2.4501	48.5	(0,0,2)
37.98	2.3692	100.0	(2,0,1)
39.13	2.3023	8.9	(1,-1,2)
40.20	2.2435	2.1	(3,-3,0)
40.41	2.2321	15.6	(1,0,2)
40.62	2.2209	8.0	(3,-1,0)
41.19	2.1915	22.8	(3,-2,1)
44.41	2.0399	3.5	(3,-3,1)
44.80	2.0229	4.3	(3,-1,1)
44.85	2.0209	12.1	(2,-1,2)
45.81	1.9807	6.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.01288

eV/atom

Energy/atom

-2.53090

eV/atom

Energy above Hull

0.1841

eV/atom

Uncorrected Energy

-2.5398

eV/atom

Volume/atom

24.37

Å³

c/a Ratio

0.6666

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.706

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaeagpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017497

Reference Citation

The crystal structure and related material properties of LaMg6Si were obtained from the Materials Project database (MP-ID: mp-1017497, 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_LaMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35106680
_cell_length_b   7.35106680
_cell_length_c   4.90020600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.57662399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Si
_chemical_formula_sum   'La1 Mg6 Si1'
_cell_volume   194.99031494
_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
  La  La0  1  0.80257800  0.19742200  0.50000000  1.0
  Mg  Mg1  1  0.30565800  0.18685300  0.50000000  1.0
  Mg  Mg2  1  0.81314700  0.69434200  0.50000000  1.0
  Mg  Mg3  1  0.17886300  0.32439100  0.00000000  1.0
  Mg  Mg4  1  0.67560900  0.82113700  0.00000000  1.0
  Mg  Mg5  1  0.63808900  0.36191100  0.00000000  1.0
  Mg  Mg6  1  0.21491800  0.78508200  0.00000000  1.0
  Si  Si7  1  0.37114200  0.62885800  0.50000000  1.0

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