LuBeC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201601 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LuBeC

MP-ID

mp-3201601

Elements

Sites

Density

9.6233

g/cm³

Volume

67.64

Å³

Cell a

3.2664

Cell b

3.2664

Cell c

7.3202

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
24.32	3.6601	67.2	(0,0,0,2)
31.63	2.8288	39.5	(1,-1,0,0)
31.63	2.8288	39.5	(0,1,-1,0)
31.63	2.8288	39.5	(1,0,-1,0)
40.29	2.2382	100.0	(1,-1,0,2)
40.29	2.2382	50.0	(1,0,-1,2)
49.83	1.8301	14.7	(0,0,0,4)
56.33	1.6332	10.1	(1,-2,1,0)
56.33	1.6332	10.1	(2,-1,-1,0)
56.33	1.6332	10.1	(1,1,-2,0)
60.23	1.5365	26.2	(1,-1,0,4)
60.23	1.5365	13.1	(1,0,-1,4)
62.25	1.4915	10.9	(1,-2,1,2)
62.25	1.4915	10.9	(2,-1,-1,2)
62.25	1.4915	10.9	(1,1,-2,2)
66.06	1.4144	5.0	(2,-2,0,0)
66.06	1.4144	5.0	(0,2,-2,0)
66.06	1.4144	5.0	(2,0,-2,0)
71.51	1.3193	9.2	(2,-2,0,2)
71.51	1.3193	9.2	(0,2,-2,2)
71.51	1.3193	9.2	(2,0,-2,2)
78.38	1.2200	2.8	(0,0,0,6)
78.49	1.2185	7.7	(1,-2,1,4)
78.49	1.2185	15.4	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.42900

eV/atom

Energy/atom

-17.88403

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8840

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

2.2411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.333

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

0.6308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5466

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.275

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (1)

aaahaecn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201601

Reference Citation

The crystal structure and related material properties of LuBeC were obtained from the Materials Project database (MP-ID: mp-3201601, 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_LuBeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26638466
_cell_length_b   3.26638562
_cell_length_c   7.32019595
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuBeC
_chemical_formula_sum   'Lu2 Be2 C2'
_cell_volume   67.63757566
_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  0.50000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be2  1  0.33333300  0.66666700  0.75000000  1.0
  Be  Be3  1  0.66666700  0.33333300  0.25000000  1.0
  C  C4  1  0.33333300  0.66666700  0.25000000  1.0
  C  C5  1  0.66666700  0.33333300  0.75000000  1.0

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