LaMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017462 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Sb

MP-ID

mp-1017462

Elements

Sites

Density

3.2972

g/cm³

Volume

409.44

Å³

Cell a

5.3564

Cell b

6.4123

Cell c

11.9207

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
14.86	5.9603	62.5	(0,0,2)
16.55	5.3564	52.6	(1,0,0)
22.31	3.9840	55.9	(1,0,2)
27.83	3.2062	15.3	(0,2,0)
29.98	2.9802	21.2	(0,0,4)
31.69	2.8236	39.3	(0,2,2)
32.55	2.7510	20.4	(1,2,0)
33.46	2.6782	38.1	(2,0,0)
34.44	2.6042	58.2	(1,0,4)
35.95	2.4978	100.0	(1,2,2)
36.79	2.4429	13.8	(2,0,2)
41.36	2.1828	11.7	(0,2,4)
44.06	2.0554	8.8	(2,2,0)
44.84	2.0214	14.9	(1,2,4)
45.54	1.9920	13.3	(2,0,4)
45.66	1.9868	4.0	(0,0,6)
46.75	1.9431	26.4	(2,2,2)
48.89	1.8628	6.4	(1,0,6)
51.16	1.7855	2.8	(3,0,0)
53.58	1.7104	5.2	(3,0,2)
54.21	1.6920	10.6	(2,2,4)
54.32	1.6888	18.2	(0,2,6)
57.19	1.6107	8.3	(1,2,6)
57.49	1.6031	7.8	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.13400

eV/atom

Energy/atom

-2.48997

eV/atom

Energy above Hull

0.2068

eV/atom

Uncorrected Energy

-2.4660

eV/atom

Volume/atom

25.59

Å³

c/a Ratio

2.2255

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.3075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2638

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.691

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017462

Reference Citation

The crystal structure and related material properties of LaMg6Sb were obtained from the Materials Project database (MP-ID: mp-1017462, 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_LaMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35639600
_cell_length_b   6.41230100
_cell_length_c   11.92068100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Sb
_chemical_formula_sum   'La2 Mg12 Sb2'
_cell_volume   409.43752544
_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  0.00000000  0.17021900  1.0
  La  La1  1  0.50000000  0.50000000  0.67021900  1.0
  Mg  Mg2  1  0.50000000  0.24728100  0.41778600  1.0
  Mg  Mg3  1  0.50000000  0.75271900  0.41778600  1.0
  Mg  Mg4  1  0.00000000  0.74438200  0.07684200  1.0
  Mg  Mg5  1  0.00000000  0.25561800  0.07684200  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33943900  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33556800  1.0
  Mg  Mg8  1  0.50000000  0.74728100  0.91778600  1.0
  Mg  Mg9  1  0.50000000  0.25271900  0.91778600  1.0
  Mg  Mg10  1  0.00000000  0.24438200  0.57684200  1.0
  Mg  Mg11  1  0.00000000  0.75561800  0.57684200  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83943900  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83556800  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.16551500  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.66551500  1.0

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