LuCoCl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202045 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LuCoCl

MP-ID

mp-3202045

Elements

Sites

Density

6.7194

g/cm³

Volume

133.13

Å³

Cell a

3.7925

Cell b

3.7925

Cell c

10.6880

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
8.27	10.6880	100.0	(0,0,0,1)
16.59	5.3440	5.2	(0,0,0,2)
24.99	3.5627	2.9	(0,0,0,3)
27.15	3.2844	7.0	(0,1,-1,0)
27.15	3.2844	14.0	(1,0,-1,0)
28.43	3.1395	3.0	(0,1,-1,1)
28.43	3.1395	6.1	(1,0,-1,1)
31.98	2.7982	20.6	(1,0,-1,2)
31.98	2.7982	10.3	(1,-1,0,2)
37.23	2.4148	58.5	(1,0,-1,3)
42.28	2.1376	3.9	(0,0,0,5)
43.67	2.0727	2.7	(1,0,-1,4)
43.67	2.0727	1.4	(1,-1,0,4)
47.98	1.8962	14.2	(1,1,-2,0)
47.98	1.8962	7.1	(2,-1,-1,0)
48.77	1.8671	5.6	(1,1,-2,1)
48.77	1.8671	2.8	(2,-1,-1,1)
50.97	1.7916	4.4	(1,0,-1,5)
50.97	1.7916	2.2	(1,-1,0,5)
51.29	1.7813	5.1	(0,0,0,6)
54.85	1.6739	1.8	(1,1,-2,3)
56.00	1.6422	1.0	(0,2,-2,0)
56.00	1.6422	1.0	(2,0,-2,0)
56.00	1.6422	1.0	(2,-2,0,0)

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Energy Properties

Formation Energy/atom

-1.27470

eV/atom

Energy/atom

-20.43022

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4302

eV/atom

Volume/atom

22.19

Å³

c/a Ratio

2.8182

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1498

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016150

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.385%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7876

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (1)

aaahaetp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202045

Reference Citation

The crystal structure and related material properties of LuCoCl were obtained from the Materials Project database (MP-ID: mp-3202045, 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_LuCoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79247608
_cell_length_b   3.79247664
_cell_length_c   10.68799477
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCoCl
_chemical_formula_sum   'Lu2 Co2 Cl2'
_cell_volume   133.12900543
_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  0.00000000  0.00000000  0.17569761  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.82430239  1.0
  Co  Co2  1  0.66666700  0.33333400  0.01201816  1.0
  Co  Co3  1  0.33333400  0.66666700  0.98798184  1.0
  Cl  Cl4  1  0.33333400  0.66666700  0.33328574  1.0
  Cl  Cl5  1  0.66666700  0.33333400  0.66671426  1.0

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