LiTb6RhBr12

High-Entropy Materials HEA

MP-ID: mp-3296373 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

LiTb6RhBr12

MP-ID

mp-3296373

Elements

Sites

Density

5.3571

g/cm³

Volume

626.83

Å³

Cell a

9.1608

Cell b

9.1608

Cell c

9.1608

α Angle

107.74

β Angle

107.74

γ Angle

107.74

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
11.28	7.8424	43.6	(1,0,0)
11.96	7.3991	26.5	(1,0,-1)
16.47	5.3819	2.2	(1,1,-1)
19.19	4.6240	5.6	(1,1,0)
20.41	4.3523	10.9	(2,0,-1)
20.79	4.2719	5.1	(2,-1,-1)
22.68	3.9212	1.5	(2,0,0)
24.06	3.6995	5.4	(2,0,-2)
25.71	3.4647	6.7	(2,1,-1)
26.64	3.3459	1.1	(2,-2,1)
26.64	3.3459	1.1	(2,1,-2)
29.29	3.0487	2.7	(3,-1,-1)
29.60	3.0179	3.0	(2,1,0)
30.96	2.8887	100.0	(3,0,-1)
31.74	2.8188	4.3	(3,-2,0)
31.74	2.8188	1.2	(3,0,-2)
32.00	2.7966	2.3	(2,-3,1)
32.00	2.7966	1.2	(3,-1,-2)
33.30	2.6909	3.0	(2,2,-2)
34.30	2.6142	4.2	(3,0,0)
35.50	2.5289	8.3	(3,1,-2)
36.20	2.4816	1.3	(3,-2,-2)
36.45	2.4648	5.4	(3,1,-1)
36.93	2.4339	3.8	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.90867

eV/atom

Energy/atom

-20.55808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5581

eV/atom

Volume/atom

31.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

9.4356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8829

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296373

Reference Citation

The crystal structure and related material properties of LiTb6RhBr12 were obtained from the Materials Project database (MP-ID: mp-3296373, 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_LiTb6RhBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16076619
_cell_length_b   9.16076723
_cell_length_c   9.16076715
_cell_angle_alpha   107.74161801
_cell_angle_beta   107.74161213
_cell_angle_gamma   107.74161576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTb6RhBr12
_chemical_formula_sum   'Li1 Tb6 Rh1 Br12'
_cell_volume   626.83445088
_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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb1  1  0.32353321  0.11412103  0.03537993  1.0
  Tb  Tb2  1  0.03537993  0.32353321  0.11412103  1.0
  Tb  Tb3  1  0.11412103  0.03537993  0.32353321  1.0
  Tb  Tb4  1  0.67646679  0.88587897  0.96462007  1.0
  Tb  Tb5  1  0.96462007  0.67646679  0.88587897  1.0
  Tb  Tb6  1  0.88587897  0.96462007  0.67646679  1.0
  Rh  Rh7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.68287386  0.22166734  0.07279407  1.0
  Br  Br9  1  0.07279407  0.68287386  0.22166734  1.0
  Br  Br10  1  0.22166734  0.07279407  0.68287386  1.0
  Br  Br11  1  0.31712614  0.77833266  0.92720593  1.0
  Br  Br12  1  0.92720593  0.31712614  0.77833266  1.0
  Br  Br13  1  0.77833266  0.92720593  0.31712614  1.0
  Br  Br14  1  0.46419435  0.16904340  0.38510341  1.0
  Br  Br15  1  0.38510341  0.46419435  0.16904340  1.0
  Br  Br16  1  0.16904340  0.38510341  0.46419435  1.0
  Br  Br17  1  0.53580565  0.83095660  0.61489659  1.0
  Br  Br18  1  0.61489659  0.53580565  0.83095660  1.0
  Br  Br19  1  0.83095660  0.61489659  0.53580565  1.0

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