Lu4BSe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201728 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Lu4BSe3

MP-ID

mp-3201728

Elements

Sites

Density

9.2402

g/cm³

Volume

170.28

Å³

Cell a

6.8249

Cell b

6.8249

Cell c

6.8249

α Angle

132.35

β Angle

132.35

γ Angle

69.67

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
27.88	3.1999	43.2	(1,1,0)
27.88	3.1999	14.4	(0,2,-1)
28.88	3.0920	5.4	(2,1,-1)
28.88	3.0920	16.2	(2,1,-2)
31.95	2.8009	41.4	(2,2,-2)
32.48	2.7567	100.0	(1,-1,1)
39.62	2.2747	2.0	(2,2,-1)
39.62	2.2747	2.0	(2,2,-3)
43.60	2.0758	2.4	(3,2,-2)
43.60	2.0758	2.4	(2,3,-2)
44.01	2.0577	10.4	(2,1,0)
44.01	2.0577	3.5	(0,3,-2)
46.21	1.9647	59.4	(3,1,-1)
46.59	1.9493	18.3	(0,0,2)
46.59	1.9493	18.3	(2,-2,0)
54.49	1.6841	2.2	(4,2,-3)
55.17	1.6647	2.3	(2,0,1)
55.17	1.6647	11.5	(2,0,-3)
55.17	1.6647	4.6	(3,-1,-2)
55.41	1.6583	1.2	(3,2,-1)
55.41	1.6583	3.6	(2,3,-1)
55.75	1.6490	2.6	(3,0,-3)
57.61	1.6000	7.7	(2,2,0)
57.61	1.6000	15.4	(2,2,-4)

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Energy Properties

Formation Energy/atom

-1.56995

eV/atom

Energy/atom

-26.89502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8950

eV/atom

Volume/atom

21.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5970

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahaehk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201728

Reference Citation

The crystal structure and related material properties of Lu4BSe3 were obtained from the Materials Project database (MP-ID: mp-3201728, 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_Lu4BSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82485194
_cell_length_b   6.82485108
_cell_length_c   6.82485164
_cell_angle_alpha   132.35227091
_cell_angle_beta   132.35226670
_cell_angle_gamma   69.67321646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4BSe3
_chemical_formula_sum   'Lu4 B1 Se3'
_cell_volume   170.28371987
_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  0.21842188  0.21842188  0.00000000  1.0
  Lu  Lu1  1  0.78157812  0.78157812  1.00000000  1.0
  Lu  Lu2  1  0.50000000  0.00000000  0.50000000  1.0
  Lu  Lu3  1  0.00000000  0.50000000  0.50000000  1.0
  B  B4  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se5  1  0.75000000  0.25000000  0.50000000  1.0
  Se  Se6  1  0.25000000  0.75000000  0.50000000  1.0
  Se  Se7  1  0.50000000  0.50000000  0.00000000  1.0

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