LaMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021155 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Nb

MP-ID

mp-1021155

Elements

Sites

Density

3.3042

g/cm³

Volume

379.58

Å³

Cell a

5.0649

Cell b

6.4905

Cell c

11.5464

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
15.35	5.7732	32.8	(0,0,2)
15.66	5.6579	100.0	(0,1,1)
17.51	5.0649	2.0	(1,0,0)
23.36	3.8074	20.8	(1,0,2)
23.58	3.7737	13.7	(1,1,1)
26.93	3.3105	10.1	(0,1,3)
27.48	3.2453	14.8	(0,2,0)
31.63	2.8289	41.7	(0,2,2)
32.31	2.7711	29.6	(1,1,3)
35.45	2.5325	34.1	(2,0,0)
35.80	2.5079	62.7	(1,0,4)
36.38	2.4698	69.1	(1,2,2)
38.83	2.3192	6.6	(2,0,2)
38.96	2.3115	20.7	(2,1,1)
42.51	2.1265	8.2	(0,3,1)
45.07	2.0114	5.0	(2,1,3)
45.37	1.9991	17.2	(1,1,5)
45.43	1.9965	7.5	(2,2,0)
45.72	1.9844	14.3	(1,2,4)
46.31	1.9607	2.0	(1,3,1)
47.23	1.9244	1.2	(0,0,6)
48.23	1.8869	25.1	(2,2,2)
48.26	1.8860	2.1	(0,3,3)
50.75	1.7989	3.5	(1,0,6)

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Energy Properties

Formation Energy/atom

0.20529

eV/atom

Energy/atom

-2.89722

eV/atom

Energy above Hull

0.2602

eV/atom

Uncorrected Energy

-2.8972

eV/atom

Volume/atom

23.72

Å³

c/a Ratio

2.2797

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

0.000

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

1.0851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1262

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.679

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021155

Reference Citation

The crystal structure and related material properties of LaMg6Nb were obtained from the Materials Project database (MP-ID: mp-1021155, 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_LaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06493500
_cell_length_b   6.49050000
_cell_length_c   11.54640100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Nb
_chemical_formula_sum   'La2 Mg12 Nb2'
_cell_volume   379.57593175
_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  0.30737100  1.0
  La  La1  1  0.00000000  0.00000000  0.80737100  1.0
  Mg  Mg2  1  0.00000000  0.73609000  0.07423400  1.0
  Mg  Mg3  1  0.00000000  0.26391000  0.07423400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33328400  1.0
  Mg  Mg5  1  0.50000000  0.23924900  0.42717300  1.0
  Mg  Mg6  1  0.50000000  0.76075100  0.42717300  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16928300  1.0
  Mg  Mg8  1  0.00000000  0.23609000  0.57423400  1.0
  Mg  Mg9  1  0.00000000  0.76391000  0.57423400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83328400  1.0
  Mg  Mg11  1  0.50000000  0.73924900  0.92717300  1.0
  Mg  Mg12  1  0.50000000  0.26075100  0.92717300  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66928300  1.0
  Nb  Nb14  1  0.50000000  0.50000000  0.18724700  1.0
  Nb  Nb15  1  0.50000000  0.00000000  0.68724700  1.0

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