CeLu3(TcB6)2

High-Entropy Materials HEA

MP-ID: mp-3295626 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CeLu3(TcB6)2

MP-ID

mp-3295626

Elements

Sites

Density

8.6878

g/cm³

Volume

378.73

Å³

Cell a

3.6493

Cell b

9.0691

Cell c

11.4436

α Angle

89.88

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
7.73	11.4435	2.4	(0,0,1)
12.44	7.1149	2.9	(0,1,1)
21.06	4.2186	3.1	(0,2,1)
21.09	4.2126	1.7	(0,2,-1)
24.39	3.6493	100.0	(1,0,0)
25.03	3.5574	1.8	(0,2,2)
25.31	3.5188	1.2	(0,1,3)
25.35	3.5135	3.0	(0,1,-3)
30.57	2.9243	18.7	(0,3,1)
30.59	2.9221	17.4	(0,2,3)
30.60	2.9213	18.3	(0,3,-1)
30.66	2.9160	17.8	(0,2,-3)
31.27	2.8609	26.1	(0,0,4)
32.44	2.7600	3.2	(1,2,1)
32.46	2.7583	2.0	(1,2,-1)
32.81	2.7300	12.5	(0,1,4)
32.85	2.7267	11.7	(0,1,-4)
33.50	2.6752	12.0	(0,3,2)
33.56	2.6706	14.9	(0,3,-2)
35.23	2.5474	1.8	(1,2,2)
35.44	2.5330	1.4	(1,1,3)
35.47	2.5311	3.0	(1,1,-3)
37.12	2.4219	1.9	(0,2,4)
37.94	2.3716	5.1	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.78302

eV/atom

Energy/atom

-16.62557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6256

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

3.1358

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

4.6947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.902%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3317

smaller = more stable mixing

VEC

3.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295626

Reference Citation

The crystal structure and related material properties of CeLu3(TcB6)2 were obtained from the Materials Project database (MP-ID: mp-3295626, 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_CeLu3(TcB6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64931555
_cell_length_b   9.06906271
_cell_length_c   11.44356231
_cell_angle_alpha   89.88041087
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeLu3(TcB6)2
_chemical_formula_sum   'Ce2 Lu6 Tc4 B24'
_cell_volume   378.73384391
_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
  Ce  Ce0  1  0.00000000  0.82204041  0.08641042  1.0
  Ce  Ce1  1  0.00000000  0.17795959  0.91358958  1.0
  Lu  Lu2  1  0.00000000  0.32416379  0.41557734  1.0
  Lu  Lu3  1  0.00000000  0.67583621  0.58442266  1.0
  Lu  Lu4  1  0.00000000  0.44341191  0.13149758  1.0
  Lu  Lu5  1  0.00000000  0.55658809  0.86850242  1.0
  Lu  Lu6  1  0.00000000  0.94282617  0.37171617  1.0
  Lu  Lu7  1  0.00000000  0.05717383  0.62828383  1.0
  Tc  Tc8  1  0.00000000  0.13894769  0.18033602  1.0
  Tc  Tc9  1  0.00000000  0.86105231  0.81966398  1.0
  Tc  Tc10  1  0.00000000  0.63900307  0.32057763  1.0
  Tc  Tc11  1  0.00000000  0.36099693  0.67942237  1.0
  B  B12  1  0.50000000  0.05523621  0.06956821  1.0
  B  B13  1  0.50000000  0.94476379  0.93043179  1.0
  B  B14  1  0.50000000  0.55338938  0.43406367  1.0
  B  B15  1  0.50000000  0.44661062  0.56593633  1.0
  B  B16  1  0.50000000  0.25114385  0.08399706  1.0
  B  B17  1  0.50000000  0.74885615  0.91600294  1.0
  B  B18  1  0.50000000  0.74959253  0.42041951  1.0
  B  B19  1  0.50000000  0.25040747  0.57958049  1.0
  B  B20  1  0.50000000  0.29305167  0.23741983  1.0
  B  B21  1  0.50000000  0.70694833  0.76258017  1.0
  B  B22  1  0.50000000  0.79148542  0.26720955  1.0
  B  B23  1  0.50000000  0.20851458  0.73279045  1.0
  B  B24  1  0.50000000  0.13111219  0.31706186  1.0
  B  B25  1  0.50000000  0.86888781  0.68293814  1.0
  B  B26  1  0.50000000  0.62936017  0.18677331  1.0
  B  B27  1  0.50000000  0.37063983  0.81322669  1.0
  B  B28  1  0.50000000  0.48118222  0.28948774  1.0
  B  B29  1  0.50000000  0.51881778  0.71051226  1.0
  B  B30  1  0.50000000  0.98345277  0.21496905  1.0
  B  B31  1  0.50000000  0.01654723  0.78503095  1.0
  B  B32  1  0.50000000  0.10130562  0.47210139  1.0
  B  B33  1  0.50000000  0.89869438  0.52789861  1.0
  B  B34  1  0.50000000  0.59870040  0.02734998  1.0
  B  B35  1  0.50000000  0.40129960  0.97265002  1.0

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