Tb3Ho2In3Br

High-Entropy Materials HEA

MP-ID: mp-3294638 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Ho2In3Br

MP-ID

mp-3294638

Elements

Sites

Density

8.3459

g/cm³

Volume

489.85

Å³

Cell a

9.1914

Cell b

9.1914

Cell c

6.6953

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.31	4.5957	1.5	(1,1,-2,0)
19.31	4.5957	1.5	(1,-2,1,0)
19.31	4.5957	1.5	(2,-1,-1,0)
23.48	3.7890	3.0	(1,1,-2,1)
23.48	3.7890	3.0	(1,-2,1,1)
23.48	3.7890	3.0	(2,-1,-1,1)
26.63	3.3476	27.2	(0,0,0,2)
28.93	3.0859	5.0	(0,1,-1,2)
28.93	3.0859	5.0	(1,0,-1,2)
28.93	3.0859	5.0	(1,-1,0,2)
29.69	3.0086	5.8	(1,2,-3,0)
29.69	3.0086	5.8	(2,1,-3,0)
29.69	3.0086	5.8	(1,-3,2,0)
29.69	3.0086	5.8	(3,-1,-2,0)
29.69	3.0086	5.8	(2,-3,1,0)
29.69	3.0086	5.8	(3,-2,-1,0)
32.63	2.7443	33.7	(1,2,-3,1)
32.63	2.7443	33.7	(2,1,-3,1)
32.63	2.7443	33.7	(1,-3,2,1)
32.63	2.7443	33.7	(3,-1,-2,1)
32.63	2.7443	33.7	(2,-3,1,1)
32.63	2.7443	33.7	(3,-2,-1,1)
33.11	2.7059	100.0	(1,1,-2,2)
33.11	2.7059	100.0	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-0.80504

eV/atom

Energy/atom

-27.52023

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5202

eV/atom

Volume/atom

27.21

Å³

c/a Ratio

0.7284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0268

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5733

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294638

Reference Citation

The crystal structure and related material properties of Tb3Ho2In3Br were obtained from the Materials Project database (MP-ID: mp-3294638, 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_Tb3Ho2In3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19138430
_cell_length_b   9.19139399
_cell_length_c   6.69527575
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99960819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ho2In3Br
_chemical_formula_sum   'Tb6 Ho4 In6 Br2'
_cell_volume   489.85001112
_cell_formula_units_Z   2
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  0.73486125  0.73486010  0.25000000  1.0
  Tb  Tb1  1  0.00000326  0.73486172  0.75000000  1.0
  Tb  Tb2  1  0.73486156  0.00000365  0.75000000  1.0
  Tb  Tb3  1  0.26513875  0.26513990  0.75000000  1.0
  Tb  Tb4  1  0.99999674  0.26513828  0.25000000  1.0
  Tb  Tb5  1  0.26513844  0.99999635  0.25000000  1.0
  Ho  Ho6  1  0.33333299  0.66666147  0.50000028  1.0
  Ho  Ho7  1  0.66666701  0.33333853  0.49999972  1.0
  Ho  Ho8  1  0.33333299  0.66666147  0.99999972  1.0
  Ho  Ho9  1  0.66666701  0.33333853  0.00000028  1.0
  In  In10  1  0.39405170  0.99999923  0.75000000  1.0
  In  In11  1  0.00000059  0.60594794  0.25000000  1.0
  In  In12  1  0.60594830  0.00000077  0.25000000  1.0
  In  In13  1  0.99999941  0.39405206  0.75000000  1.0
  In  In14  1  0.39405507  0.39405570  0.25000000  1.0
  In  In15  1  0.60594493  0.60594430  0.75000000  1.0
  Br  Br16  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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