Lu2FeCo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203194 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2FeCo3

MP-ID

mp-3203194

Elements

Sites

Density

10.8907

g/cm³

Volume

88.83

Å³

Cell a

4.9292

Cell b

4.9292

Cell c

4.9292

α Angle

62.19

β Angle

62.19

γ Angle

62.19

Space Group

R-3m

Point Group

-3m

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
21.50	4.1333	40.5	(1,0,0)
22.47	3.9568	13.5	(1,1,1)
35.26	2.5457	100.0	(1,0,-1)
36.50	2.4619	62.8	(1,2,1)
36.50	2.4619	31.4	(2,1,1)
41.67	2.1676	24.2	(1,1,-1)
41.67	2.1676	48.5	(1,-1,1)
42.21	2.1409	48.1	(1,2,0)
42.21	2.1409	96.2	(2,1,0)
43.28	2.0904	58.7	(2,2,1)
43.80	2.0667	16.9	(0,2,0)
43.80	2.0667	8.4	(2,0,0)
45.87	1.9784	9.6	(2,2,2)
51.65	1.7697	3.5	(2,2,0)
55.70	1.6504	2.5	(0,2,-1)
55.70	1.6504	5.0	(2,0,-1)
57.01	1.6155	1.7	(3,1,1)
58.30	1.5828	3.0	(2,3,2)
58.30	1.5828	1.5	(3,2,2)
63.27	1.4698	18.6	(2,-1,-1)
64.08	1.4531	18.5	(1,3,0)
64.08	1.4531	18.5	(3,1,0)
66.49	1.4063	15.9	(3,3,2)
68.05	1.3778	22.6	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.23107

eV/atom

Energy/atom

-21.94371

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9437

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1421

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.057890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

46.1014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2822

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Co-based Alloy

Matrix Element

Co · 0.500

Related Tasks

Related computation task IDs (1)

aaahaglu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203194

Reference Citation

The crystal structure and related material properties of Lu2FeCo3 were obtained from the Materials Project database (MP-ID: mp-3203194, 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_Lu2FeCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92921367
_cell_length_b   4.92921431
_cell_length_c   4.92921386
_cell_angle_alpha   62.18875916
_cell_angle_beta   62.18875712
_cell_angle_gamma   62.18875402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2FeCo3
_chemical_formula_sum   'Lu2 Fe1 Co3'
_cell_volume   88.82758711
_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  0.62693356  0.62693356  0.62693356  1.0
  Lu  Lu1  1  0.37306644  0.37306644  0.37306644  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.50000000  1.0

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