LuZrSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31440 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LuZrSb

MP-ID

mp-31440

Elements

Sites

Density

8.8072

g/cm³

Volume

146.29

Å³

Cell a

8.6646

Cell b

8.6646

Cell c

8.6646

α Angle

151.66

β Angle

151.66

γ Angle

40.51

Space Group

I4/mmm

Point Group

4/mmm

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
10.88	8.1288	3.3	(1,1,-1)
21.87	4.0644	8.2	(2,2,-2)
26.69	3.3405	16.0	(2,1,-2)
29.78	2.9997	52.3	(1,-1,0)
31.80	2.8142	99.2	(2,0,-1)
33.06	2.7096	47.9	(3,3,-3)
34.76	2.5807	49.9	(3,2,-3)
37.25	2.4136	100.0	(3,1,-2)
42.62	2.1211	73.6	(1,-1,1)
44.47	2.0372	6.4	(4,3,-4)
45.09	2.0107	13.2	(4,2,-3)
48.41	1.8804	4.2	(3,1,-3)
51.00	1.7906	5.9	(3,0,-2)
54.54	1.6825	8.2	(5,3,-4)
54.98	1.6702	44.6	(4,2,-4)
55.27	1.6620	13.5	(5,4,-5)
56.13	1.6387	25.3	(4,1,-3)
61.86	1.4999	24.2	(2,-2,0)
63.29	1.4693	4.3	(5,2,-4)
65.28	1.4293	8.5	(6,4,-5)
66.44	1.4071	1.6	(4,0,-2)
67.06	1.3957	19.0	(6,5,-6)
68.59	1.3683	1.2	(3,0,-3)
69.37	1.3548	1.5	(6,6,-6)

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Energy Properties

Formation Energy/atom

-0.85023

eV/atom

Energy/atom

-29.69556

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6956

eV/atom

Volume/atom

24.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.3203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3544

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.430

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (3)

aaacbazu aaadrypu aaagakmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31440

Reference Citation

The crystal structure and related material properties of LuZrSb were obtained from the Materials Project database (MP-ID: mp-31440, 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_LuZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66460782
_cell_length_b   8.66460782
_cell_length_c   8.66460782
_cell_angle_alpha   151.65964802
_cell_angle_beta   151.65964802
_cell_angle_gamma   40.51053897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuZrSb
_chemical_formula_sum   'Lu2 Zr2 Sb2'
_cell_volume   146.29043014
_cell_formula_units_Z   2
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  0.67458600  0.67458600  0.00000000  1.0
  Lu  Lu1  1  0.32541400  0.32541400  -0.00000000  1.0
  Zr  Zr2  1  0.00000000  0.50000000  0.50000000  1.0
  Zr  Zr3  1  0.50000000  -0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.13675525  0.13675525  0.00000000  1.0
  Sb  Sb5  1  0.86324475  0.86324475  -0.00000000  1.0

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