Tm5Lu3(B6W)4

High-Entropy Materials HEA

MP-ID: mp-3296210 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm5Lu3(B6W)4

MP-ID

mp-3296210

Elements

Sites

Density

10.3795

g/cm³

Volume

378.26

Å³

Cell a

3.5310

Cell b

9.2303

Cell c

11.6059

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.27	5.8029	3.1	(0,0,2)
18.06	4.9128	1.4	(0,1,-2)
18.06	4.9126	1.3	(0,1,2)
25.22	3.5310	100.0	(1,0,0)
30.05	2.9741	19.1	(0,3,-1)
30.05	2.9740	19.2	(0,3,1)
30.14	2.9648	16.5	(0,2,-3)
30.14	2.9647	16.5	(0,2,3)
30.82	2.9015	22.6	(0,0,4)
32.34	2.7680	15.9	(0,1,-4)
32.34	2.7679	16.1	(0,1,4)
32.95	2.7184	13.7	(0,3,-2)
32.95	2.7183	13.7	(0,3,2)
37.34	2.4081	8.0	(0,3,-3)
37.34	2.4080	7.7	(0,3,3)
39.03	2.3076	4.2	(0,4,0)
39.62	2.2747	21.9	(1,3,-1)
39.62	2.2747	21.9	(1,3,1)
39.70	2.2706	19.2	(1,2,-3)
39.70	2.2705	19.1	(1,2,3)
39.83	2.2633	1.2	(0,4,-1)
39.83	2.2633	1.2	(0,4,1)
40.05	2.2511	2.2	(0,1,-5)
40.05	2.2511	2.3	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.69386

eV/atom

Energy/atom

-19.35021

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3502

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

3.2868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

1.4835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3582

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfobi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296210

Reference Citation

The crystal structure and related material properties of Tm5Lu3(B6W)4 were obtained from the Materials Project database (MP-ID: mp-3296210, 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_Tm5Lu3(B6W)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53100604
_cell_length_b   9.23027273
_cell_length_c   11.60587996
_cell_angle_alpha   90.00216909
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Lu3(B6W)4
_chemical_formula_sum   'Tm5 Lu3 B24 W4'
_cell_volume   378.26056559
_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
  Tm  Tm0  1  0.00000000  0.32039325  0.41392884  1.0
  Tm  Tm1  1  0.00000000  0.67955007  0.58627233  1.0
  Tm  Tm2  1  0.00000000  0.82024131  0.08589705  1.0
  Tm  Tm3  1  0.00000000  0.17975851  0.91390756  1.0
  Tm  Tm4  1  0.00000000  0.94412769  0.37251594  1.0
  Lu  Lu5  1  0.00000000  0.05601351  0.62801751  1.0
  Lu  Lu6  1  0.00000000  0.44411364  0.12735696  1.0
  Lu  Lu7  1  0.00000000  0.55597320  0.87240171  1.0
  B  B8  1  0.50000000  0.55137946  0.43516598  1.0
  B  B9  1  0.50000000  0.44809237  0.56491134  1.0
  B  B10  1  0.50000000  0.05196867  0.06458875  1.0
  B  B11  1  0.50000000  0.94821256  0.93516403  1.0
  B  B12  1  0.50000000  0.75191237  0.42213073  1.0
  B  B13  1  0.50000000  0.24720847  0.57826230  1.0
  B  B14  1  0.50000000  0.25317748  0.07786901  1.0
  B  B15  1  0.50000000  0.74697127  0.92194683  1.0
  B  B16  1  0.50000000  0.79508904  0.26278726  1.0
  B  B17  1  0.50000000  0.20440328  0.73693663  1.0
  B  B18  1  0.50000000  0.29591473  0.23654350  1.0
  B  B19  1  0.50000000  0.70433151  0.76331694  1.0
  B  B20  1  0.50000000  0.63073291  0.18182985  1.0
  B  B21  1  0.50000000  0.36912197  0.81803832  1.0
  B  B22  1  0.50000000  0.13183509  0.31767674  1.0
  B  B23  1  0.50000000  0.86895483  0.68226864  1.0
  B  B24  1  0.50000000  0.97829784  0.21226596  1.0
  B  B25  1  0.50000000  0.02192765  0.78726356  1.0
  B  B26  1  0.50000000  0.47787967  0.28695900  1.0
  B  B27  1  0.50000000  0.52199216  0.71290248  1.0
  B  B28  1  0.50000000  0.59962626  0.02759697  1.0
  B  B29  1  0.50000000  0.40039610  0.97220669  1.0
  B  B30  1  0.50000000  0.10092848  0.47267452  1.0
  B  B31  1  0.50000000  0.89961413  0.52856185  1.0
  W  W32  1  0.00000000  0.63950493  0.31977608  1.0
  W  W33  1  0.00000000  0.36010981  0.68026328  1.0
  W  W34  1  0.00000000  0.14026845  0.17973545  1.0
  W  W35  1  0.00000000  0.85998132  0.82006042  1.0

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