La6Lu2MgPt6

High-Entropy Materials HEA

MP-ID: mp-3292944 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

La6Lu2MgPt6

MP-ID

mp-3292944

Elements

Sites

Density

10.0254

g/cm³

Volume

393.90

Å³

Cell a

7.7576

Cell b

7.7576

Cell c

7.7576

α Angle

69.23

β Angle

69.23

γ Angle

69.23

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
12.65	7.0004	21.5	(1,0,0)
15.13	5.8557	16.4	(1,1,1)
15.38	5.7613	13.2	(1,1,0)
20.15	4.4067	32.6	(1,0,-1)
23.37	3.8066	2.8	(2,1,1)
23.86	3.7293	3.9	(1,1,-1)
25.29	3.5210	17.8	(2,1,0)
27.96	3.1915	6.1	(2,2,1)
27.96	3.1915	3.0	(2,1,2)
30.53	2.9279	35.4	(2,2,2)
31.05	2.8807	1.0	(2,2,0)
31.43	2.8467	34.6	(2,0,-1)
32.67	2.7408	62.7	(2,1,-1)
34.71	2.5848	6.8	(3,1,1)
35.28	2.5442	28.1	(1,1,-2)
35.28	2.5442	56.2	(2,-1,-1)
36.86	2.4387	100.0	(3,2,1)
37.29	2.4112	23.2	(1,3,0)
37.29	2.4112	11.6	(3,1,0)
37.73	2.3840	1.0	(3,2,2)
38.58	2.3335	8.5	(3,0,0)
40.46	2.2296	13.5	(3,2,0)
43.04	2.1017	19.0	(2,1,-2)
43.14	2.0968	4.8	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.13962

eV/atom

Energy/atom

-38.98789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9879

eV/atom

Volume/atom

26.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.3411

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5523

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.448

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292944

Reference Citation

The crystal structure and related material properties of La6Lu2MgPt6 were obtained from the Materials Project database (MP-ID: mp-3292944, 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_La6Lu2MgPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75763016
_cell_length_b   7.75763090
_cell_length_c   7.75763105
_cell_angle_alpha   69.22775997
_cell_angle_beta   69.22776595
_cell_angle_gamma   69.22775570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6Lu2MgPt6
_chemical_formula_sum   'La6 Lu2 Mg1 Pt6'
_cell_volume   393.90373217
_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  0.31579148  0.61128713  0.85796644  1.0
  La  La1  1  0.85796644  0.31579148  0.61128713  1.0
  La  La2  1  0.61128713  0.85796644  0.31579148  1.0
  La  La3  1  0.68420852  0.38871287  0.14203356  1.0
  La  La4  1  0.14203356  0.68420852  0.38871287  1.0
  La  La5  1  0.38871287  0.14203356  0.68420852  1.0
  Lu  Lu6  1  0.81695950  0.81695950  0.81695950  1.0
  Lu  Lu7  1  0.18304050  0.18304050  0.18304050  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt9  1  0.17223922  0.96076229  0.57483046  1.0
  Pt  Pt10  1  0.57483046  0.17223922  0.96076229  1.0
  Pt  Pt11  1  0.96076229  0.57483046  0.17223922  1.0
  Pt  Pt12  1  0.82776078  0.03923771  0.42516954  1.0
  Pt  Pt13  1  0.42516954  0.82776078  0.03923771  1.0
  Pt  Pt14  1  0.03923771  0.42516954  0.82776078  1.0

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