LuZrFe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201085 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LuZrFe4

MP-ID

mp-3201085

Elements

Sites

Density

8.9150

g/cm³

Volume

91.19

Å³

Cell a

5.0523

Cell b

5.0523

Cell c

5.0523

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 21)

2θ	d (Å)	I	hkl
21.54	4.1252	25.5	(1,0,0)
24.92	3.5725	7.1	(1,0,1)
24.92	3.5725	3.5	(1,1,0)
35.54	2.5261	100.0	(1,0,-1)
41.94	2.1543	85.8	(1,-1,1)
41.94	2.1543	85.8	(2,2,1)
43.90	2.0626	31.6	(2,0,0)
56.11	1.6392	4.6	(2,0,-1)
56.11	1.6392	2.3	(2,3,2)
57.70	1.5977	4.1	(2,1,-1)
63.82	1.4585	27.1	(2,-1,-1)
63.82	1.4585	9.0	(1,1,-2)
68.20	1.3751	16.1	(3,0,0)
68.20	1.3751	35.4	(3,2,0)
75.23	1.2631	6.1	(2,-2,0)
75.23	1.2631	30.6	(2,0,-2)
79.33	1.2077	3.3	(2,-1,-2)
79.33	1.2077	2.3	(2,4,1)
80.69	1.1908	1.4	(1,4,1)
86.06	1.1297	10.7	(3,-1,2)
86.06	1.1297	5.4	(3,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.16571

eV/atom

Energy/atom

-19.91291

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9129

eV/atom

Volume/atom

15.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0455

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.077260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.2223

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2504

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Fe-rich Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (1)

aaahadir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201085

Reference Citation

The crystal structure and related material properties of LuZrFe4 were obtained from the Materials Project database (MP-ID: mp-3201085, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LuZrFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05226983
_cell_length_b   5.05226948
_cell_length_c   5.05226977
_cell_angle_alpha   59.99999809
_cell_angle_beta   60.00000044
_cell_angle_gamma   60.00000562
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuZrFe4
_chemical_formula_sum   'Lu1 Zr1 Fe4'
_cell_volume   91.18944905
_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  0.75000000  0.75000000  0.75000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.12481720  0.12481720  0.12481720  1.0
  Fe  Fe3  1  0.62554739  0.12481720  0.12481720  1.0
  Fe  Fe4  1  0.12481720  0.62554739  0.12481720  1.0
  Fe  Fe5  1  0.12481720  0.12481720  0.62554739  1.0

Get direct link