La6Nd(DyPt3)2

High-Entropy Materials HEA

MP-ID: mp-3295820 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

La6Nd(DyPt3)2

MP-ID

mp-3295820

Elements

Sites

Density

10.1499

g/cm³

Volume

404.62

Å³

Cell a

7.7483

Cell b

7.7483

Cell c

7.7483

α Angle

71.25

β Angle

71.25

γ Angle

71.25

Space Group

Point Group

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
12.44	7.1170	64.0	(1,0,0)
15.45	5.7337	5.9	(1,1,1)
19.67	4.5135	21.6	(1,0,-1)
23.34	3.8116	2.7	(1,1,-1)
25.11	3.5465	11.4	(2,1,0)
28.34	3.1488	12.6	(2,2,1)
28.34	3.1488	6.3	(1,2,2)
30.70	2.9121	17.7	(2,0,-1)
30.70	2.9121	34.3	(1,-2,0)
30.92	2.8924	11.5	(2,2,0)
31.20	2.8668	52.7	(2,2,2)
32.03	2.7944	42.7	(2,1,-1)
32.03	2.7944	85.4	(1,2,-1)
34.42	2.6059	100.0	(2,-1,-1)
34.74	2.5825	7.6	(3,1,1)
34.74	2.5825	15.2	(1,3,1)
36.91	2.4353	87.4	(3,1,0)
36.91	2.4353	2.1	(0,3,1)
37.15	2.4199	75.2	(3,2,1)
37.15	2.4199	37.6	(1,3,2)
37.93	2.3723	3.2	(3,0,0)
37.93	2.3723	1.6	(0,3,0)
40.23	2.2415	20.0	(3,2,0)
42.00	2.1512	34.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.11084

eV/atom

Energy/atom

-39.82928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.8293

eV/atom

Volume/atom

26.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

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

0.3433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5641

smaller = more stable mixing

VEC

6.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.920

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295820

Reference Citation

The crystal structure and related material properties of La6Nd(DyPt3)2 were obtained from the Materials Project database (MP-ID: mp-3295820, 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_La6Nd(DyPt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74834386
_cell_length_b   7.74834214
_cell_length_c   7.74834244
_cell_angle_alpha   71.25399413
_cell_angle_beta   71.25399222
_cell_angle_gamma   71.25399029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6Nd(DyPt3)2
_chemical_formula_sum   'La6 Nd1 Dy2 Pt6'
_cell_volume   404.61561839
_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  0.32533252  0.60776758  0.84059173  1.0
  La  La1  1  0.84059173  0.32533252  0.60776758  1.0
  La  La2  1  0.60776758  0.84059173  0.32533252  1.0
  La  La3  1  0.67307508  0.39498818  0.15666543  1.0
  La  La4  1  0.15666543  0.67307508  0.39498818  1.0
  La  La5  1  0.39498818  0.15666543  0.67307508  1.0
  Nd  Nd6  1  0.19665887  0.19665887  0.19665887  1.0
  Dy  Dy7  1  0.00051445  0.00051445  0.00051445  1.0
  Dy  Dy8  1  0.80582830  0.80582830  0.80582830  1.0
  Pt  Pt9  1  0.15622827  0.95944684  0.59925905  1.0
  Pt  Pt10  1  0.59925905  0.15622827  0.95944684  1.0
  Pt  Pt11  1  0.95944684  0.59925905  0.15622827  1.0
  Pt  Pt12  1  0.83593591  0.03612636  0.41158044  1.0
  Pt  Pt13  1  0.41158044  0.83593591  0.03612636  1.0
  Pt  Pt14  1  0.03612636  0.41158044  0.83593591  1.0

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