LaMgNb2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631336 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LaMgNb2

MP-ID

mp-631336

Elements

Sites

Density

6.6608

g/cm³

Volume

87.01

Å³

Cell a

4.9739

Cell b

4.9739

Cell c

4.9739

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
21.89	4.0612	23.5	(1,1,1)
36.12	2.4870	100.0	(2,1,1)
42.63	2.1209	12.4	(2,2,1)
52.00	1.7586	17.3	(2,2,0)
57.07	1.6138	5.3	(3,2,2)
64.95	1.4359	34.8	(3,3,2)
69.43	1.3537	3.9	(3,3,3)
76.63	1.2435	10.7	(4,2,2)
80.84	1.1890	3.9	(4,3,2)
87.76	1.1122	15.4	(4,3,1)

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Energy Properties

Formation Energy/atom

0.65051

eV/atom

Energy/atom

-6.04176

eV/atom

Energy above Hull

0.7009

eV/atom

Uncorrected Energy

-6.0418

eV/atom

Volume/atom

21.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1231

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001410

μB/Å³

Elastic Properties

K_VRH

74.131

GPa

G_VRH

8.397

GPa

Young's Modulus E

24.274

GPa

Poisson Ratio ν

0.445

Pugh Ratio K/G

8.828

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-18.421

Lame λ

68.533

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

138.6574

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2110

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-18.4210

Homogeneous Poisson ν

0.4450

Debye Temperature

136.3

Sound Velocity

1,278.7

m/s

Homogeneity

0.4450

Related Tasks

Related computation task IDs (2)

aaabxnbt aaadcril

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631336

Reference Citation

The crystal structure and related material properties of LaMgNb2 were obtained from the Materials Project database (MP-ID: mp-631336, 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_LaMgNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97391638
_cell_length_b   4.97391638
_cell_length_c   4.97391638
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgNb2
_chemical_formula_sum   'La1 Mg1 Nb2'
_cell_volume   87.01225841
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb2  1  0.75000000  0.75000000  0.75000000  1.0
  Nb  Nb3  1  0.25000000  0.25000000  0.25000000  1.0

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