Lu5BTe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201346 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Lu5BTe4

MP-ID

mp-3201346

Elements

Sites

Density

9.0626

g/cm³

Volume

255.80

Å³

Cell a

7.3333

Cell b

7.3334

Cell c

10.3903

α Angle

61.05

β Angle

61.05

γ Angle

32.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.81	6.9092	1.1	(1,1,1)
14.54	6.0902	1.4	(1,1,0)
17.68	5.0154	1.9	(1,1,2)
21.36	4.1596	7.4	(1,1,-1)
23.73	3.7494	6.2	(1,0,1)
25.72	3.4631	4.3	(1,1,3)
25.73	3.4625	5.3	(2,2,1)
26.68	3.3415	8.4	(0,1,-1)
26.68	3.3415	8.4	(1,0,-1)
28.10	3.1758	4.5	(1,0,2)
29.16	3.0623	4.9	(1,2,1)
29.16	3.0623	4.9	(2,1,1)
29.33	3.0451	5.4	(2,2,0)
29.49	3.0290	4.6	(2,2,3)
29.86	2.9922	8.9	(0,0,3)
30.10	2.9689	88.5	(1,1,-2)
30.48	2.9332	100.0	(1,2,2)
30.48	2.9332	100.0	(2,1,2)
31.22	2.8646	5.8	(1,2,0)
31.22	2.8646	5.8	(2,1,0)
33.03	2.7116	10.0	(0,1,-2)
33.03	2.7116	10.0	(1,0,-2)
34.96	2.5664	9.0	(1,1,4)
34.98	2.5650	20.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-1.26816

eV/atom

Energy/atom

-31.20963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2096

eV/atom

Volume/atom

25.58

Å³

c/a Ratio

1.4169

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4094

smaller = more stable mixing

VEC

2.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.477

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahadss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201346

Reference Citation

The crystal structure and related material properties of Lu5BTe4 were obtained from the Materials Project database (MP-ID: mp-3201346, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Lu5BTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33334385
_cell_length_b   7.33334543
_cell_length_c   10.39030242
_cell_angle_alpha   61.04672620
_cell_angle_beta   61.04671871
_cell_angle_gamma   31.99761829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5BTe4
_chemical_formula_sum   'Lu5 B1 Te4'
_cell_volume   255.79652527
_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  0.00000000  0.00000000  0.50000000  1.0
  Lu  Lu1  1  0.57418565  0.57418565  0.07930443  1.0
  Lu  Lu2  1  0.16876718  0.16876718  0.75436530  1.0
  Lu  Lu3  1  0.83123282  0.83123282  0.24563470  1.0
  Lu  Lu4  1  0.42581435  0.42581435  0.92069557  1.0
  B  B5  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te6  1  0.61200168  0.61200168  0.58654384  1.0
  Te  Te7  1  0.19244985  0.19244985  0.19306839  1.0
  Te  Te8  1  0.80755015  0.80755015  0.80693161  1.0
  Te  Te9  1  0.38799832  0.38799832  0.41345616  1.0

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