TmTaFeB6

High-Entropy Materials HEA

MP-ID: mp-3293637 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TmTaFeB6

MP-ID

mp-3293637

Elements

Sites

Density

9.5515

g/cm³

Volume

327.25

Å³

Cell a

3.3217

Cell b

8.8435

Cell c

11.1404

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.78	6.9264	12.1	(0,1,1)
15.91	5.5702	1.9	(0,0,2)
18.83	4.7132	3.9	(0,1,2)
21.62	4.1099	22.8	(0,2,1)
25.72	3.4632	2.9	(0,2,2)
26.02	3.4239	11.7	(0,1,3)
26.84	3.3217	100.0	(1,0,0)
29.83	2.9951	3.4	(1,1,1)
31.35	2.8529	1.4	(1,0,2)
31.39	2.8498	50.0	(0,3,1)
31.46	2.8437	49.5	(0,2,3)
32.14	2.7851	36.1	(0,0,4)
32.99	2.7151	3.3	(1,1,2)
33.74	2.6565	24.1	(0,1,4)
34.42	2.6055	30.3	(0,3,2)
34.72	2.5834	17.5	(1,2,1)
37.52	2.3973	2.8	(1,2,2)
37.73	2.3841	10.5	(1,1,3)
38.19	2.3566	3.6	(0,2,4)
39.01	2.3088	8.7	(0,3,3)
41.65	2.1686	1.9	(0,4,1)
41.76	2.1629	56.3	(1,3,1)
41.81	2.1606	2.1	(0,1,5)
41.82	2.1602	56.0	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.69945

eV/atom

Energy/atom

-16.49994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4999

eV/atom

Volume/atom

9.09

Å³

c/a Ratio

3.3538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3938

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019540

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.0356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2781

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293637

Reference Citation

The crystal structure and related material properties of TmTaFeB6 were obtained from the Materials Project database (MP-ID: mp-3293637, 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_TmTaFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32168008
_cell_length_b   8.84353123
_cell_length_c   11.14035366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTaFeB6
_chemical_formula_sum   'Tm4 Ta4 Fe4 B24'
_cell_volume   327.25213928
_cell_formula_units_Z   4
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  0.82338130  0.08638759  1.0
  Tm  Tm1  1  0.00000000  0.17661870  0.91361241  1.0
  Tm  Tm2  1  0.00000000  0.32338130  0.41361241  1.0
  Tm  Tm3  1  0.00000000  0.67661870  0.58638759  1.0
  Ta  Ta4  1  0.00000000  0.44517109  0.12793130  1.0
  Ta  Ta5  1  0.00000000  0.55482891  0.87206870  1.0
  Ta  Ta6  1  0.00000000  0.94517109  0.37206870  1.0
  Ta  Ta7  1  0.00000000  0.05482891  0.62793130  1.0
  Fe  Fe8  1  0.00000000  0.14421465  0.18281366  1.0
  Fe  Fe9  1  0.00000000  0.85578535  0.81718634  1.0
  Fe  Fe10  1  0.00000000  0.64421465  0.31718634  1.0
  Fe  Fe11  1  0.00000000  0.35578535  0.68281366  1.0
  B  B12  1  0.50000000  0.05483578  0.06710450  1.0
  B  B13  1  0.50000000  0.94516422  0.93289550  1.0
  B  B14  1  0.50000000  0.55483578  0.43289550  1.0
  B  B15  1  0.50000000  0.44516422  0.56710450  1.0
  B  B16  1  0.50000000  0.25186204  0.08273025  1.0
  B  B17  1  0.50000000  0.74813796  0.91726975  1.0
  B  B18  1  0.50000000  0.75186204  0.41726975  1.0
  B  B19  1  0.50000000  0.24813796  0.58273025  1.0
  B  B20  1  0.50000000  0.29727314  0.23698647  1.0
  B  B21  1  0.50000000  0.70272686  0.76301353  1.0
  B  B22  1  0.50000000  0.79727314  0.26301353  1.0
  B  B23  1  0.50000000  0.20272686  0.73698647  1.0
  B  B24  1  0.50000000  0.13080814  0.31702547  1.0
  B  B25  1  0.50000000  0.86919186  0.68297453  1.0
  B  B26  1  0.50000000  0.63080814  0.18297453  1.0
  B  B27  1  0.50000000  0.36919186  0.81702547  1.0
  B  B28  1  0.50000000  0.48281708  0.28740509  1.0
  B  B29  1  0.50000000  0.51718292  0.71259491  1.0
  B  B30  1  0.50000000  0.98281708  0.21259491  1.0
  B  B31  1  0.50000000  0.01718292  0.78740509  1.0
  B  B32  1  0.50000000  0.10105171  0.47340021  1.0
  B  B33  1  0.50000000  0.89894829  0.52659979  1.0
  B  B34  1  0.50000000  0.60105171  0.02659979  1.0
  B  B35  1  0.50000000  0.39894829  0.97340021  1.0

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