LaNd3(PPt3)8

High-Entropy Materials HEA

MP-ID: mp-3294397 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

LaNd3(PPt3)8

MP-ID

mp-3294397

Elements

Sites

Density

14.8627

g/cm³

Volume

614.65

Å³

Cell a

8.5024

Cell b

8.5024

Cell c

8.5024

α Angle

90.03

β Angle

89.97

γ Angle

89.97

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

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
18.07	4.9098	26.9	(1,1,1)
18.08	4.9060	8.8	(1,-1,-1)
23.39	3.8033	4.6	(2,1,0)
23.40	3.8015	4.6	(2,0,-1)
25.66	3.4714	1.5	(2,1,-1)
29.71	3.0069	1.4	(2,2,0)
29.73	3.0052	1.3	(2,0,-2)
31.56	2.8349	52.8	(2,2,1)
31.57	2.8341	24.4	(3,0,0)
31.58	2.8327	24.7	(2,-1,-2)
34.99	2.5643	49.8	(3,1,1)
35.00	2.5637	100.0	(3,1,-1)
35.02	2.5626	50.9	(3,-1,-1)
36.60	2.4549	9.0	(2,2,2)
36.63	2.4530	2.6	(2,-2,-2)
38.15	2.3588	20.6	(3,2,0)
38.17	2.3575	21.4	(3,0,-2)
39.65	2.2730	30.2	(3,2,1)
39.65	2.2728	29.7	(3,2,-1)
39.67	2.2723	30.3	(3,1,-2)
39.68	2.2713	31.2	(3,-1,-2)
42.53	2.1256	28.9	(4,0,0)
43.89	2.0627	4.4	(3,2,2)
43.90	2.0624	32.1	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.84047

eV/atom

Energy/atom

-40.44382

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4438

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

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

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.6102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3563

smaller = more stable mixing

VEC

8.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.522

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294397

Reference Citation

The crystal structure and related material properties of LaNd3(PPt3)8 were obtained from the Materials Project database (MP-ID: mp-3294397, 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_LaNd3(PPt3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50242200
_cell_length_b   8.50242200
_cell_length_c   8.50242200
_cell_angle_alpha   90.03335632
_cell_angle_beta   89.96664368
_cell_angle_gamma   89.96664368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNd3(PPt3)8
_chemical_formula_sum   'La1 Nd3 P8 Pt24'
_cell_volume   614.64980578
_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  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.50000000  0.50000000  1.0
  Nd  Nd3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.80490591  0.30524543  0.19638153  1.0
  P  P5  1  0.19548768  0.80451232  0.30451232  1.0
  P  P6  1  0.69475457  0.69638153  0.69509409  1.0
  P  P7  1  0.30361847  0.19509409  0.80524543  1.0
  P  P8  1  0.19509409  0.69475457  0.80361847  1.0
  P  P9  1  0.80451232  0.19548768  0.69548768  1.0
  P  P10  1  0.30524543  0.30361847  0.30490591  1.0
  P  P11  1  0.69638153  0.80490591  0.19475457  1.0
  Pt  Pt12  1  0.42422519  0.84290795  0.15957408  1.0
  Pt  Pt13  1  0.57619490  0.34073188  0.34402056  1.0
  Pt  Pt14  1  0.07626329  0.15732173  0.65857051  1.0
  Pt  Pt15  1  0.92253097  0.65777429  0.84136574  1.0
  Pt  Pt16  1  0.15597944  0.42380510  0.84073188  1.0
  Pt  Pt17  1  0.34042592  0.57577481  0.34290795  1.0
  Pt  Pt18  1  0.65863426  0.07746903  0.15777429  1.0
  Pt  Pt19  1  0.84142949  0.92373671  0.65732173  1.0
  Pt  Pt20  1  0.84267827  0.15857051  0.42373671  1.0
  Pt  Pt21  1  0.34222571  0.34136574  0.57746903  1.0
  Pt  Pt22  1  0.15709205  0.65957408  0.07577481  1.0
  Pt  Pt23  1  0.65926812  0.84402056  0.92380510  1.0
  Pt  Pt24  1  0.57577481  0.15709205  0.84042592  1.0
  Pt  Pt25  1  0.42380510  0.65926812  0.65597944  1.0
  Pt  Pt26  1  0.92373671  0.84267827  0.34142949  1.0
  Pt  Pt27  1  0.07746903  0.34222571  0.15863426  1.0
  Pt  Pt28  1  0.84402056  0.57619490  0.15926812  1.0
  Pt  Pt29  1  0.65957408  0.42422519  0.65709205  1.0
  Pt  Pt30  1  0.34136574  0.92253097  0.84222571  1.0
  Pt  Pt31  1  0.15857051  0.07626329  0.34267827  1.0
  Pt  Pt32  1  0.15732173  0.84142949  0.57626329  1.0
  Pt  Pt33  1  0.65777429  0.65863426  0.42253097  1.0
  Pt  Pt34  1  0.84290795  0.34042592  0.92422519  1.0
  Pt  Pt35  1  0.34073188  0.15597944  0.07619490  1.0

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