LaY(BPt4)2

High-Entropy Materials HEA

MP-ID: mp-3293593 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaY(BPt4)2

MP-ID

mp-3293593

Elements

Sites

Density

15.2468

g/cm³

Volume

197.14

Å³

Cell a

5.4406

Cell b

5.4406

Cell c

7.6904

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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
18.83	4.7117	74.9	(1,0,-1,0)
23.13	3.8452	9.5	(0,0,0,2)
30.00	2.9791	43.2	(1,0,-1,2)
32.93	2.7203	6.1	(1,1,-2,0)
32.93	2.7203	3.1	(2,-1,-1,0)
34.99	2.5646	75.1	(2,-1,-1,1)
35.00	2.5635	81.5	(0,0,0,3)
38.20	2.3559	47.6	(0,2,-2,0)
38.20	2.3559	95.2	(2,0,-2,0)
40.03	2.2525	15.6	(0,2,-2,1)
40.03	2.2525	31.2	(2,0,-2,1)
40.04	2.2518	25.2	(1,-1,0,3)
40.04	2.2518	12.6	(1,0,-1,3)
40.63	2.2208	50.0	(1,-2,1,2)
40.63	2.2208	100.0	(2,-1,-1,2)
45.13	2.0088	67.7	(2,-2,0,2)
45.13	2.0088	33.9	(2,0,-2,2)
47.28	1.9226	15.9	(0,0,0,4)
51.30	1.7809	1.9	(1,-3,2,0)
51.30	1.7809	9.6	(3,-1,-2,0)
52.77	1.7346	55.2	(2,0,-2,3)
56.99	1.6160	7.1	(2,-3,1,2)
56.99	1.6160	7.1	(3,-1,-2,2)
58.79	1.5706	1.1	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.90644

eV/atom

Energy/atom

-40.62751

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.6275

eV/atom

Volume/atom

16.43

Å³

c/a Ratio

1.4135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.3819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4097

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.841

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfker

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293593

Reference Citation

The crystal structure and related material properties of LaY(BPt4)2 were obtained from the Materials Project database (MP-ID: mp-3293593, 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_LaY(BPt4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44063013
_cell_length_b   5.44063098
_cell_length_c   7.69035053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY(BPt4)2
_chemical_formula_sum   'La1 Y1 B2 Pt8'
_cell_volume   197.14021949
_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  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.33333300  0.66666700  0.00000000  1.0
  B  B3  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt4  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt5  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt6  1  0.50000000  0.00000000  0.19785853  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.80214147  1.0
  Pt  Pt8  1  0.00000000  0.50000000  0.19785853  1.0
  Pt  Pt9  1  0.00000000  0.50000000  0.80214147  1.0
  Pt  Pt10  1  0.50000000  0.50000000  0.19785853  1.0
  Pt  Pt11  1  0.50000000  0.50000000  0.80214147  1.0

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