LaMgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078841 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaMgPd

MP-ID

mp-1078841

Elements

Sites

Density

6.2159

g/cm³

Volume

216.09

Å³

Cell a

7.7587

Cell b

7.7587

Cell c

4.1451

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
13.18	6.7192	8.6	(1,0,-1,0)
21.44	4.1451	10.1	(0,0,0,1)
22.92	3.8793	32.6	(2,-1,-1,0)
25.25	3.5278	6.1	(1,0,-1,1)
26.53	3.3596	23.2	(2,0,-2,0)
31.59	2.8324	72.3	(2,-1,-1,1)
34.36	2.6100	100.0	(2,0,-2,1)
35.34	2.5396	22.6	(3,-1,-2,0)
40.27	2.2397	26.0	(3,0,-3,0)
41.71	2.1655	24.0	(3,-1,-2,1)
43.67	2.0725	20.9	(0,0,0,2)
46.84	1.9397	12.2	(4,-2,-2,0)
48.87	1.8636	17.4	(4,-1,-3,0)
49.89	1.8280	8.0	(2,-1,-1,2)
51.83	1.7639	7.3	(2,0,-2,2)
53.95	1.6997	23.1	(4,-1,-3,1)
57.39	1.6057	10.9	(3,-1,-2,2)
59.36	1.5568	1.7	(4,0,-4,1)
60.01	1.5415	2.0	(5,-2,-3,0)
60.90	1.5212	15.1	(3,0,-3,2)
63.44	1.4663	6.2	(5,-1,-4,0)
64.49	1.4448	21.6	(5,-2,-3,1)
65.96	1.4162	8.6	(4,-2,-2,2)
67.60	1.3858	13.0	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.65571

eV/atom

Energy/atom

-4.57116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6218

eV/atom

Volume/atom

24.01

Å³

c/a Ratio

0.5343

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

0.1924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4768

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.420

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)

aaadssyn aaaembza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078841

Reference Citation

The crystal structure and related material properties of LaMgPd were obtained from the Materials Project database (MP-ID: mp-1078841, 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_LaMgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75867618
_cell_length_b   7.75867618
_cell_length_c   4.14505394
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgPd
_chemical_formula_sum   'La3 Mg3 Pd3'
_cell_volume   216.09069717
_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  0.41773148  0.41773148  0.50000000  1.0
  La  La1  1  0.58226852  -0.00000000  0.50000000  1.0
  La  La2  1  0.00000000  0.58226852  0.50000000  1.0
  Mg  Mg3  1  0.76719825  0.76719825  -0.00000000  1.0
  Mg  Mg4  1  0.23280175  1.00000000  0.00000000  1.0
  Mg  Mg5  1  1.00000000  0.23280175  0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd8  1  -0.00000000  -0.00000000  0.50000000  1.0

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