LiLa7HoPt6

High-Entropy Materials HEA

MP-ID: mp-3292055 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

LiLa7HoPt6

MP-ID

mp-3292055

Elements

Sites

Density

9.4972

g/cm³

Volume

404.71

Å³

Cell a

7.8377

Cell b

7.8377

Cell c

7.8377

α Angle

68.99

β Angle

68.99

γ Angle

68.99

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
12.54	7.0574	13.7	(1,0,0)
14.94	5.9294	12.7	(1,1,1)
15.23	5.8164	12.4	(1,1,0)
20.00	4.4389	45.6	(1,0,-1)
23.10	3.8495	3.3	(2,1,1)
23.68	3.7574	2.9	(1,1,-1)
25.06	3.5535	19.5	(2,1,0)
27.63	3.2287	6.9	(2,2,1)
30.14	2.9647	37.6	(2,2,2)
31.19	2.8679	29.6	(2,0,-1)
32.41	2.7622	36.1	(1,2,-1)
32.41	2.7622	18.1	(2,1,-1)
34.35	2.6111	3.8	(3,1,1)
35.01	2.5628	91.6	(2,-1,-1)
36.44	2.4654	100.0	(3,2,1)
36.95	2.4326	28.7	(3,1,0)
37.27	2.4128	1.1	(3,2,2)
38.26	2.3525	7.5	(2,2,-1)
40.06	2.2506	11.1	(3,2,0)
40.65	2.2194	1.3	(2,0,-2)
42.65	2.1199	3.8	(3,3,1)
42.71	2.1172	15.5	(2,1,-2)
43.54	2.0786	4.7	(1,3,-1)
43.54	2.0786	2.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.10083

eV/atom

Energy/atom

-37.92801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9280

eV/atom

Volume/atom

26.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9155

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.467

Element Family

Lanthanide

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0833

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0062

J/mol·K

Ω Parameter

0.2446

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5793

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.937

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7814

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292055

Reference Citation

The crystal structure and related material properties of LiLa7HoPt6 were obtained from the Materials Project database (MP-ID: mp-3292055, 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_LiLa7HoPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83769861
_cell_length_b   7.83769931
_cell_length_c   7.83769921
_cell_angle_alpha   68.99210044
_cell_angle_beta   68.99210370
_cell_angle_gamma   68.99210362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa7HoPt6
_chemical_formula_sum   'Li1 La7 Ho1 Pt6'
_cell_volume   404.71470820
_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
  Li  Li0  1  0.99670968  0.99670968  0.99670968  1.0
  La  La1  1  0.18383476  0.18383476  0.18383476  1.0
  La  La2  1  0.31414404  0.61564891  0.86160168  1.0
  La  La3  1  0.86160168  0.31414404  0.61564891  1.0
  La  La4  1  0.61564891  0.86160168  0.31414404  1.0
  La  La5  1  0.68535124  0.38984973  0.13492394  1.0
  La  La6  1  0.13492394  0.68535124  0.38984973  1.0
  La  La7  1  0.38984973  0.13492394  0.68535124  1.0
  Ho  Ho8  1  0.81813528  0.81813528  0.81813528  1.0
  Pt  Pt9  1  0.17716847  0.95093107  0.58001950  1.0
  Pt  Pt10  1  0.58001950  0.17716847  0.95093107  1.0
  Pt  Pt11  1  0.95093107  0.58001950  0.17716847  1.0
  Pt  Pt12  1  0.81450252  0.04357464  0.43360454  1.0
  Pt  Pt13  1  0.43360454  0.81450252  0.04357464  1.0
  Pt  Pt14  1  0.04357464  0.43360454  0.81450252  1.0

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