La2Ni3PPt5

High-Entropy Materials HEA

MP-ID: mp-3249984 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La2Ni3PPt5

MP-ID

mp-3249984

Elements

Sites

Density

12.9170

g/cm³

Volume

187.73

Å³

Cell a

9.1581

Cell b

9.1581

Cell c

3.9776

α Angle

90.00

β Angle

90.00

γ Angle

145.76

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.11	8.7522	25.0	(1,-1,0)
17.21	5.1535	14.8	(1,0,0)
20.29	4.3761	1.7	(2,-2,0)
22.35	3.9776	54.8	(0,0,1)
22.45	3.9602	13.8	(2,-1,0)
28.34	3.1488	39.7	(1,0,1)
30.37	2.9434	31.8	(2,-2,1)
30.44	2.9363	3.0	(3,-2,0)
30.44	2.9363	3.0	(2,-3,0)
30.64	2.9174	4.6	(3,-3,0)
31.89	2.8064	40.6	(2,-1,1)
31.89	2.8064	40.6	(1,-2,1)
33.23	2.6962	16.7	(1,1,0)
34.82	2.5767	18.5	(2,0,0)
38.09	2.3624	79.3	(3,-2,1)
38.09	2.3624	79.3	(2,-3,1)
38.26	2.3525	21.3	(3,-3,1)
39.25	2.2955	100.0	(3,-1,0)
39.73	2.2686	3.9	(4,-3,0)
39.73	2.2686	3.9	(3,-4,0)
40.42	2.2318	32.5	(1,1,1)
41.26	2.1881	56.7	(4,-4,0)
41.77	2.1626	32.4	(2,0,1)
45.61	1.9888	68.1	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.90376

eV/atom

Energy/atom

-33.80152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8015

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

0.4343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3150

J/mol·K

Ω Parameter

0.4890

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4319

smaller = more stable mixing

VEC

8.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8950

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249984

Reference Citation

The crystal structure and related material properties of La2Ni3PPt5 were obtained from the Materials Project database (MP-ID: mp-3249984, 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_La2Ni3PPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15807363
_cell_length_b   9.15807282
_cell_length_c   3.97762481
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.75572614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ni3PPt5
_chemical_formula_sum   'La2 Ni3 P1 Pt5'
_cell_volume   187.72675696
_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  0.61910104  0.36617625  0.50000000  1.0
  La  La1  1  0.36617625  0.61910104  0.50000000  1.0
  Ni  Ni2  1  0.19311500  0.78996696  0.50000000  1.0
  Ni  Ni3  1  0.78996696  0.19311500  0.50000000  1.0
  Ni  Ni4  1  0.00848037  0.00848037  0.50000000  1.0
  P  P5  1  0.21823786  0.21823786  0.00000000  1.0
  Pt  Pt6  1  0.11284407  0.88813799  0.00000000  1.0
  Pt  Pt7  1  0.88813799  0.11284407  0.00000000  1.0
  Pt  Pt8  1  0.49073685  0.98693633  0.00000000  1.0
  Pt  Pt9  1  0.98693633  0.49073685  0.00000000  1.0
  Pt  Pt10  1  0.63986628  0.63986628  0.00000000  1.0

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