LuCoBr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202752 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LuCoBr

MP-ID

mp-3202752

Elements

Sites

Density

7.2344

g/cm³

Volume

144.06

Å³

Cell a

3.8401

Cell b

3.8401

Cell c

11.2802

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
7.84	11.2802	100.0	(0,0,0,1)
15.71	5.6401	7.1	(0,0,0,2)
26.81	3.3256	15.0	(1,0,-1,0)
27.97	3.1899	25.8	(1,0,-1,1)
31.22	2.8647	17.2	(1,0,-1,2)
31.22	2.8647	8.6	(0,1,-1,2)
31.73	2.8201	1.6	(0,0,0,4)
36.05	2.4911	83.4	(1,0,-1,3)
39.96	2.2561	1.2	(0,0,0,5)
42.01	2.1509	13.3	(1,0,-1,4)
47.35	1.9201	21.4	(2,-1,-1,0)
47.35	1.9201	10.7	(1,1,-2,0)
48.07	1.8928	5.1	(2,-1,-1,1)
48.07	1.8928	2.5	(1,1,-2,1)
48.42	1.8800	9.6	(0,0,0,6)
48.78	1.8670	2.0	(1,-1,0,5)
48.78	1.8670	3.9	(1,0,-1,5)
50.19	1.8176	1.6	(2,-1,-1,2)
55.24	1.6628	1.5	(2,0,-2,0)
55.89	1.6450	1.3	(2,-2,0,1)
55.89	1.6450	2.5	(2,0,-2,1)
56.20	1.6366	4.6	(1,0,-1,6)
57.16	1.6115	1.0	(0,0,0,7)
57.81	1.5950	1.5	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-1.05169

eV/atom

Energy/atom

-22.57602

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5760

eV/atom

Volume/atom

24.01

Å³

c/a Ratio

2.9375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0440

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000310

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

18.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6988

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)

aaahafuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202752

Reference Citation

The crystal structure and related material properties of LuCoBr were obtained from the Materials Project database (MP-ID: mp-3202752, 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_LuCoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84012203
_cell_length_b   3.84012184
_cell_length_c   11.28022830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCoBr
_chemical_formula_sum   'Lu2 Co2 Br2'
_cell_volume   144.05837330
_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  0.16404467  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.83595533  1.0
  Co  Co2  1  0.66666700  0.33333400  0.00975448  1.0
  Co  Co3  1  0.33333400  0.66666700  0.99024552  1.0
  Br  Br4  1  0.33333400  0.66666700  0.32950331  1.0
  Br  Br5  1  0.66666700  0.33333400  0.67049669  1.0

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