Lu2MnCo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202489 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2MnCo3

MP-ID

mp-3202489

Elements

Sites

Density

10.4329

g/cm³

Volume

92.58

Å³

Cell a

5.1290

Cell b

5.1290

Cell c

5.1290

α Angle

58.70

β Angle

58.70

γ Angle

58.70

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
21.01	4.2285	10.0	(1,1,1)
21.58	4.1186	50.6	(1,0,0)
35.00	2.5635	37.5	(1,1,2)
35.00	2.5635	75.0	(2,1,1)
35.71	2.5141	100.0	(1,0,-1)
41.18	2.1921	58.2	(2,1,2)
41.18	2.1921	29.1	(2,2,1)
41.80	2.1610	44.7	(1,0,2)
41.80	2.1610	89.4	(2,1,0)
42.11	2.1459	79.0	(1,1,-1)
42.77	2.1142	6.7	(2,2,2)
43.97	2.0593	10.4	(0,0,2)
43.97	2.0593	20.7	(2,0,0)
50.87	1.7949	2.6	(2,0,2)
50.87	1.7949	1.3	(2,2,0)
55.63	1.6522	1.7	(1,1,3)
55.63	1.6522	1.7	(3,1,1)
55.63	1.6522	1.7	(1,3,1)
56.37	1.6322	4.5	(2,0,-1)
56.37	1.6322	4.5	(2,-1,0)
62.32	1.4900	13.0	(3,2,3)
62.32	1.4900	6.5	(3,3,2)
63.70	1.4608	13.4	(1,0,3)
63.70	1.4608	20.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.25155

eV/atom

Energy/atom

-22.00918

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0092

eV/atom

Volume/atom

15.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6397

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.071720

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

8.9747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.440%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2747

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Co-based Alloy

Matrix Element

Co · 0.500

Related Tasks

Related computation task IDs (1)

aaahafkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202489

Reference Citation

The crystal structure and related material properties of Lu2MnCo3 were obtained from the Materials Project database (MP-ID: mp-3202489, 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_Lu2MnCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12904198
_cell_length_b   5.12904178
_cell_length_c   5.12904334
_cell_angle_alpha   58.70225937
_cell_angle_beta   58.70226068
_cell_angle_gamma   58.70226442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2MnCo3
_chemical_formula_sum   'Lu2 Mn1 Co3'
_cell_volume   92.58080645
_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  0.62164820  0.62164820  0.62164820  1.0
  Lu  Lu1  1  0.37835180  0.37835180  0.37835180  1.0
  Mn  Mn2  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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