TbLuFeB6

High-Entropy Materials HEA

MP-ID: mp-3296336 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TbLuFeB6

MP-ID

mp-3296336

Elements

Sites

Density

8.3943

g/cm³

Volume

359.71

Å³

Cell a

3.5079

Cell b

9.0097

Cell c

11.3816

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
12.53	7.0643	10.4	(0,1,1)
15.57	5.6908	1.3	(0,0,2)
18.44	4.8114	1.9	(0,1,2)
19.71	4.5049	1.0	(0,2,0)
21.21	4.1887	19.7	(0,2,1)
25.21	3.5321	3.4	(0,2,2)
25.39	3.5079	100.0	(1,0,0)
25.47	3.4965	11.4	(0,1,3)
28.41	3.1418	3.3	(1,1,1)
29.92	2.9861	1.2	(1,0,2)
30.79	2.9039	43.9	(0,3,1)
30.81	2.9019	44.5	(0,2,3)
31.44	2.8454	33.5	(0,0,4)
31.56	2.8345	2.3	(1,1,2)
33.01	2.7133	23.3	(0,1,4)
33.32	2.6894	17.4	(1,2,1)
33.75	2.6561	30.8	(0,3,2)
36.09	2.4890	3.3	(1,2,2)
36.28	2.4764	10.8	(1,1,3)
37.38	2.4057	3.6	(0,2,4)
38.22	2.3548	7.5	(0,3,3)
40.03	2.2524	1.2	(0,4,0)
40.32	2.2369	52.4	(1,3,1)
40.34	2.2360	52.9	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.68132

eV/atom

Energy/atom

-14.88108

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8811

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

3.2446

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.5208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3513

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296336

Reference Citation

The crystal structure and related material properties of TbLuFeB6 were obtained from the Materials Project database (MP-ID: mp-3296336, 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_TbLuFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50786022
_cell_length_b   9.00973393
_cell_length_c   11.38156180
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbLuFeB6
_chemical_formula_sum   'Tb4 Lu4 Fe4 B24'
_cell_volume   359.71297717
_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
  Tb  Tb0  1  0.00000000  0.82331558  0.08530829  1.0
  Tb  Tb1  1  0.00000000  0.17668442  0.91469171  1.0
  Tb  Tb2  1  0.00000000  0.32331558  0.41469171  1.0
  Tb  Tb3  1  0.00000000  0.67668442  0.58530829  1.0
  Lu  Lu4  1  0.00000000  0.44340612  0.12935568  1.0
  Lu  Lu5  1  0.00000000  0.55659388  0.87064432  1.0
  Lu  Lu6  1  0.00000000  0.94340612  0.37064432  1.0
  Lu  Lu7  1  0.00000000  0.05659388  0.62935568  1.0
  Fe  Fe8  1  0.00000000  0.13949132  0.18057845  1.0
  Fe  Fe9  1  0.00000000  0.86050868  0.81942155  1.0
  Fe  Fe10  1  0.00000000  0.63949132  0.31942155  1.0
  Fe  Fe11  1  0.00000000  0.36050868  0.68057845  1.0
  B  B12  1  0.50000000  0.05557184  0.06909698  1.0
  B  B13  1  0.50000000  0.94442816  0.93090302  1.0
  B  B14  1  0.50000000  0.55557184  0.43090302  1.0
  B  B15  1  0.50000000  0.44442816  0.56909698  1.0
  B  B16  1  0.50000000  0.24833413  0.08268354  1.0
  B  B17  1  0.50000000  0.75166587  0.91731646  1.0
  B  B18  1  0.50000000  0.74833413  0.41731646  1.0
  B  B19  1  0.50000000  0.25166587  0.58268354  1.0
  B  B20  1  0.50000000  0.29004373  0.23388982  1.0
  B  B21  1  0.50000000  0.70995627  0.76611018  1.0
  B  B22  1  0.50000000  0.79004373  0.26611018  1.0
  B  B23  1  0.50000000  0.20995627  0.73388982  1.0
  B  B24  1  0.50000000  0.13119689  0.31461291  1.0
  B  B25  1  0.50000000  0.86880311  0.68538709  1.0
  B  B26  1  0.50000000  0.63119689  0.18538709  1.0
  B  B27  1  0.50000000  0.36880311  0.81461291  1.0
  B  B28  1  0.50000000  0.48608923  0.28727265  1.0
  B  B29  1  0.50000000  0.51391077  0.71272735  1.0
  B  B30  1  0.50000000  0.98608923  0.21272735  1.0
  B  B31  1  0.50000000  0.01391077  0.78727265  1.0
  B  B32  1  0.50000000  0.10411982  0.47163284  1.0
  B  B33  1  0.50000000  0.89588018  0.52836716  1.0
  B  B34  1  0.50000000  0.60411982  0.02836716  1.0
  B  B35  1  0.50000000  0.39588018  0.97163284  1.0

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