LuSc3Sb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203228 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

LuSc3Sb2

MP-ID

mp-3203228

Elements

Sites

Density

6.3728

g/cm³

Volume

144.19

Å³

Cell a

4.2609

Cell b

4.2609

Cell c

7.9417

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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
11.14	7.9417	38.3	(0,0,1)
20.85	4.2609	20.6	(1,0,0)
22.39	3.9709	33.9	(0,0,2)
23.70	3.7547	16.7	(1,0,1)
29.65	3.0129	74.9	(1,1,0)
30.78	2.9050	16.8	(1,0,2)
31.77	2.8170	69.7	(1,1,1)
33.86	2.6473	34.3	(0,0,3)
37.47	2.4002	100.0	(1,1,2)
40.10	2.2486	40.3	(1,0,3)
42.43	2.1305	61.7	(2,0,0)
44.01	2.0577	6.3	(2,0,1)
45.62	1.9887	20.3	(1,1,3)
45.70	1.9854	1.6	(0,0,4)
47.73	1.9055	5.1	(2,1,0)
48.49	1.8773	18.1	(2,0,2)
49.17	1.8530	4.8	(2,1,1)
50.73	1.7997	2.5	(1,0,4)
53.33	1.7180	7.2	(2,1,2)
55.35	1.6597	32.3	(2,0,3)
55.42	1.6579	2.2	(1,1,4)
58.07	1.5884	1.5	(0,0,5)
59.80	1.5466	24.8	(2,1,3)
61.56	1.5065	19.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.89365

eV/atom

Energy/atom

-21.50831

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5083

eV/atom

Volume/atom

24.03

Å³

c/a Ratio

1.8639

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9176

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3374

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahagnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203228

Reference Citation

The crystal structure and related material properties of LuSc3Sb2 were obtained from the Materials Project database (MP-ID: mp-3203228, 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_LuSc3Sb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26092755
_cell_length_b   4.26092755
_cell_length_c   7.94173576
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSc3Sb2
_chemical_formula_sum   'Lu1 Sc3 Sb2'
_cell_volume   144.18621169
_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  0.50000000  0.00000000  0.34647143  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.99759110  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.99759110  1.0
  Sc  Sc3  1  0.00000000  0.50000000  0.65720864  1.0
  Sb  Sb4  1  0.50000000  0.00000000  0.72341114  1.0
  Sb  Sb5  1  0.00000000  0.50000000  0.27772758  1.0

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