TmU7(B6W)4

High-Entropy Materials HEA

MP-ID: mp-3294411 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TmU7(B6W)4

MP-ID

mp-3294411

Elements

Sites

Density

12.0646

g/cm³

Volume

389.51

Å³

Cell a

3.6846

Cell b

9.2884

Cell c

11.3811

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
12.30	7.1968	1.2	(0,1,1)
12.30	7.1954	2.3	(0,1,-1)
19.11	4.6442	1.1	(0,2,0)
24.15	3.6846	100.0	(1,0,0)
29.91	2.9877	23.6	(0,3,1)
29.91	2.9874	22.9	(0,3,-1)
30.42	2.9383	18.6	(0,2,3)
30.43	2.9378	18.8	(0,2,-3)
31.44	2.8453	21.4	(0,0,4)
32.92	2.7206	7.7	(0,1,4)
32.93	2.7204	8.7	(0,1,-4)
32.93	2.7199	6.3	(0,3,2)
32.94	2.7194	5.4	(0,3,-2)
37.06	2.4260	1.1	(0,2,-4)
37.49	2.3989	6.5	(0,3,3)
37.50	2.3985	6.4	(0,3,-3)
38.78	2.3221	2.6	(0,4,0)
38.80	2.3207	28.3	(1,3,1)
38.81	2.3205	27.5	(1,3,-1)
39.22	2.2973	22.3	(1,2,3)
39.22	2.2970	22.6	(1,2,-3)
39.61	2.2752	1.1	(0,4,-1)
40.04	2.2520	25.9	(1,0,4)
40.81	2.2109	3.3	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.58173

eV/atom

Energy/atom

-27.70670

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-27.7067

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

3.0888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1916

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008190

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

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

1.3374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3166

smaller = more stable mixing

VEC

3.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294411

Reference Citation

The crystal structure and related material properties of TmU7(B6W)4 were obtained from the Materials Project database (MP-ID: mp-3294411, 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_TmU7(B6W)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68461356
_cell_length_b   9.28843255
_cell_length_c   11.38109561
_cell_angle_alpha   89.98927952
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmU7(B6W)4
_chemical_formula_sum   'Tm1 U7 B24 W4'
_cell_volume   389.50984736
_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  0.33565769  0.40775962  1.0
  U  U1  1  0.00000000  0.66415219  0.59205118  1.0
  U  U2  1  0.00000000  0.83567731  0.09247973  1.0
  U  U3  1  0.00000000  0.16472008  0.90751541  1.0
  U  U4  1  0.00000000  0.95690448  0.39498178  1.0
  U  U5  1  0.00000000  0.04444888  0.60441388  1.0
  U  U6  1  0.00000000  0.45653216  0.10504656  1.0
  U  U7  1  0.00000000  0.54319006  0.89511275  1.0
  B  B8  1  0.50000000  0.55079912  0.43243407  1.0
  B  B9  1  0.50000000  0.45017664  0.56832632  1.0
  B  B10  1  0.50000000  0.04964067  0.06784475  1.0
  B  B11  1  0.50000000  0.94979167  0.93178395  1.0
  B  B12  1  0.50000000  0.74259161  0.42493361  1.0
  B  B13  1  0.50000000  0.25656467  0.57559992  1.0
  B  B14  1  0.50000000  0.24369516  0.07562367  1.0
  B  B15  1  0.50000000  0.75620983  0.92427907  1.0
  B  B16  1  0.50000000  0.80370087  0.27412585  1.0
  B  B17  1  0.50000000  0.19641797  0.72556146  1.0
  B  B18  1  0.50000000  0.30304001  0.22514386  1.0
  B  B19  1  0.50000000  0.69618112  0.77389912  1.0
  B  B20  1  0.50000000  0.64393769  0.18817812  1.0
  B  B21  1  0.50000000  0.35529086  0.81248512  1.0
  B  B22  1  0.50000000  0.14492119  0.31236794  1.0
  B  B23  1  0.50000000  0.85455189  0.68751332  1.0
  B  B24  1  0.50000000  0.98706636  0.22019789  1.0
  B  B25  1  0.50000000  0.01328353  0.77991555  1.0
  B  B26  1  0.50000000  0.48660992  0.28052377  1.0
  B  B27  1  0.50000000  0.51374081  0.71900314  1.0
  B  B28  1  0.50000000  0.64179055  0.03976728  1.0
  B  B29  1  0.50000000  0.35912294  0.96098851  1.0
  B  B30  1  0.50000000  0.14087888  0.46086175  1.0
  B  B31  1  0.50000000  0.85896675  0.53918599  1.0
  W  W32  1  0.00000000  0.64723614  0.31931222  1.0
  W  W33  1  0.00000000  0.35493832  0.68204337  1.0
  W  W34  1  0.00000000  0.14285048  0.17905859  1.0
  W  W35  1  0.00000000  0.85472355  0.81967890  1.0

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