LaMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021156 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Sb

MP-ID

mp-1021156

Elements

Sites

Density

3.2640

g/cm³

Volume

413.61

Å³

Cell a

5.0037

Cell b

6.5240

Cell c

12.6703

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
13.98	6.3351	12.8	(0,0,2)
15.28	5.8003	100.0	(0,1,1)
22.65	3.9266	47.3	(1,0,2)
23.48	3.7887	34.1	(1,1,1)
27.34	3.2620	18.2	(0,2,0)
28.17	3.1676	9.9	(0,0,4)
30.83	2.9001	28.7	(0,2,2)
30.91	2.8928	71.0	(1,1,3)
33.48	2.6764	51.9	(1,0,4)
35.79	2.5091	93.0	(1,2,2)
35.89	2.5019	35.2	(2,0,0)
38.10	2.3621	20.8	(0,1,5)
38.70	2.3270	2.2	(2,0,2)
39.22	2.2973	19.6	(2,1,1)
39.66	2.2725	6.1	(0,2,4)
42.16	2.1433	9.5	(0,3,1)
42.31	2.1361	6.2	(1,1,5)
42.82	2.1117	4.9	(0,0,6)
43.75	2.0691	10.3	(1,2,4)
45.70	1.9852	9.0	(2,2,0)
46.07	1.9702	4.4	(1,3,1)
46.24	1.9633	5.1	(2,0,4)
48.03	1.8944	16.4	(2,2,2)
50.61	1.8035	15.9	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.14427

eV/atom

Energy/atom

-2.50024

eV/atom

Energy above Hull

0.1965

eV/atom

Uncorrected Energy

-2.4762

eV/atom

Volume/atom

25.85

Å³

c/a Ratio

2.5322

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.698

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021156

Reference Citation

The crystal structure and related material properties of LaMg6Sb were obtained from the Materials Project database (MP-ID: mp-1021156, 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   5.00369200
_cell_length_b   6.52401900
_cell_length_c   12.67025700
_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   413.61017142
_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  0.30749000  1.0
  La  La1  1  0.00000000  0.00000000  0.80749000  1.0
  Mg  Mg2  1  0.00000000  0.76979100  0.06877000  1.0
  Mg  Mg3  1  0.00000000  0.23020900  0.06877000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.35082900  1.0
  Mg  Mg5  1  0.50000000  0.25221000  0.43314300  1.0
  Mg  Mg6  1  0.50000000  0.74779000  0.43314300  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.20321300  1.0
  Mg  Mg8  1  0.00000000  0.26979100  0.56877000  1.0
  Mg  Mg9  1  0.00000000  0.73020900  0.56877000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.85082900  1.0
  Mg  Mg11  1  0.50000000  0.75221000  0.93314300  1.0
  Mg  Mg12  1  0.50000000  0.24779000  0.93314300  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.70321300  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.13464000  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.63464000  1.0

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