LuSc2Pt7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201454 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LuSc2Pt7

MP-ID

mp-3201454

Elements

Sites

Density

16.4557

g/cm³

Volume

164.53

Å³

Cell a

10.4599

Cell b

10.4599

Cell c

4.0023

α Angle

90.00

β Angle

90.00

γ Angle

157.93

Space Group

Cmmm

Point Group

mmm

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
8.61	10.2665	13.6	(1,-1,0)
17.27	5.1333	1.2	(2,-2,0)
22.21	4.0023	3.8	(0,0,1)
23.86	3.7289	3.6	(1,-1,1)
25.78	3.4562	1.1	(2,-1,0)
25.78	3.4562	1.1	(1,-2,0)
31.20	2.8669	1.7	(3,-2,0)
31.20	2.8669	1.7	(2,-3,0)
34.28	2.6158	1.4	(2,-1,1)
34.28	2.6158	1.4	(1,-2,1)
38.63	2.3307	100.0	(3,-2,1)
44.10	2.0533	17.0	(5,-5,0)
45.29	2.0021	16.1	(1,1,0)
45.32	2.0011	16.1	(0,0,2)
49.92	1.8269	1.0	(5,-5,1)
65.07	1.4335	5.4	(6,-4,0)
65.07	1.4335	5.4	(4,-6,0)
65.09	1.4331	10.8	(5,-5,2)
66.01	1.4154	10.5	(1,1,2)
77.45	1.2323	6.4	(8,-7,1)
77.45	1.2323	6.4	(7,-8,1)
79.16	1.2100	6.3	(4,-1,1)
79.16	1.2100	6.3	(1,-4,1)
79.19	1.2095	6.3	(3,-2,3)

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Energy Properties

Formation Energy/atom

-1.21653

eV/atom

Energy/atom

-43.34561

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.3456

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

0.3826

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 · 0.700

Element Family

5d-TM

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.3191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4360

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.700

Related Tasks

Related computation task IDs (1)

aaahadww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201454

Reference Citation

The crystal structure and related material properties of LuSc2Pt7 were obtained from the Materials Project database (MP-ID: mp-3201454, 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_LuSc2Pt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45992959
_cell_length_b   10.45992851
_cell_length_c   4.00226536
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   157.93027237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSc2Pt7
_chemical_formula_sum   'Lu1 Sc2 Pt7'
_cell_volume   164.52982508
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.80884548  0.19115652  0.00000000  1.0
  Sc  Sc2  1  0.19115652  0.80884548  0.00000000  1.0
  Pt  Pt3  1  0.60037938  0.39962162  0.00000000  1.0
  Pt  Pt4  1  0.39962162  0.60037938  0.00000000  1.0
  Pt  Pt5  1  0.89825450  0.10174650  0.50000100  1.0
  Pt  Pt6  1  0.70086367  0.29913833  0.50000100  1.0
  Pt  Pt7  1  0.50000100  0.50000100  0.50000100  1.0
  Pt  Pt8  1  0.29913833  0.70086367  0.50000100  1.0
  Pt  Pt9  1  0.10174650  0.89825450  0.50000100  1.0

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