LaMgAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079843 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaMgAg

MP-ID

mp-1079843

Elements

Sites

Density

5.7396

g/cm³

Volume

235.28

Å³

Cell a

7.8727

Cell b

7.8727

Cell c

4.3834

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
12.98	6.8179	8.0	(1,0,-1,0)
20.26	4.3834	9.8	(0,0,0,1)
22.59	3.9363	31.0	(2,-1,-1,0)
24.14	3.6871	7.1	(1,0,-1,1)
26.14	3.4090	21.5	(2,0,-2,0)
30.52	2.9288	70.3	(2,-1,-1,1)
33.30	2.6910	100.0	(2,0,-2,1)
34.81	2.5769	20.7	(3,-1,-2,0)
39.66	2.2726	25.0	(3,0,-3,0)
40.61	2.2215	24.0	(3,-1,-2,1)
41.19	2.1917	22.4	(0,0,0,2)
46.12	1.9682	11.9	(4,-2,-2,0)
47.48	1.9149	8.4	(2,-1,-1,2)
48.12	1.8910	16.1	(4,-1,-3,0)
49.44	1.8436	7.5	(2,0,-2,2)
52.72	1.7363	14.5	(4,-1,-3,1)
52.72	1.7363	7.3	(3,1,-4,1)
55.00	1.6695	11.0	(3,-1,-2,2)
58.06	1.5886	1.8	(4,0,-4,1)
58.51	1.5776	15.3	(3,0,-3,2)
59.06	1.5641	1.8	(5,-2,-3,0)
62.42	1.4878	5.9	(5,-1,-4,0)
63.11	1.4732	20.6	(5,-2,-3,1)
63.53	1.4644	8.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.26235

eV/atom

Energy/atom

-3.39882

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6933

eV/atom

Volume/atom

26.14

Å³

c/a Ratio

0.5568

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3524

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.236

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (2)

aaadsyiv aaaelzcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079843

Reference Citation

The crystal structure and related material properties of LaMgAg were obtained from the Materials Project database (MP-ID: mp-1079843, 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_LaMgAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87265519
_cell_length_b   7.87265519
_cell_length_c   4.38341233
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000124
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgAg
_chemical_formula_sum   'La3 Mg3 Ag3'
_cell_volume   235.28021685
_cell_formula_units_Z   3
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  0.41832832  0.41832832  0.50000000  1.0
  La  La1  1  0.58167168  0.00000000  0.50000000  1.0
  La  La2  1  0.00000000  0.58167168  0.50000000  1.0
  Mg  Mg3  1  0.76597877  0.76597877  -0.00000000  1.0
  Mg  Mg4  1  0.23402123  0.00000000  0.00000000  1.0
  Mg  Mg5  1  0.00000000  0.23402123  -0.00000000  1.0
  Ag  Ag6  1  0.66666700  0.33333300  -0.00000000  1.0
  Ag  Ag7  1  0.33333300  0.66666700  0.00000000  1.0
  Ag  Ag8  1  -0.00000000  -0.00000000  0.50000000  1.0

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