Tb9Ho(Pb3Br)2

High-Entropy Materials HEA

MP-ID: mp-3296669 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Tb9Ho(Pb3Br)2

MP-ID

mp-3296669

Elements

Sites

Density

10.0302

g/cm³

Volume

496.38

Å³

Cell a

9.2268

Cell b

9.2268

Cell c

6.7325

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
11.07	7.9907	3.0	(1,0,-1,0)
23.37	3.8057	3.9	(2,-1,-1,1)
26.48	3.3663	18.0	(0,0,0,2)
28.78	3.1022	1.5	(1,0,-1,2)
29.58	3.0202	6.4	(3,-1,-2,0)
29.58	3.0202	1.3	(3,-2,-1,0)
32.49	2.7556	59.8	(3,-1,-2,1)
32.49	2.7556	12.0	(3,-2,-1,1)
32.94	2.7193	100.0	(2,-1,-1,2)
33.65	2.6636	73.4	(3,0,-3,0)
34.85	2.5743	4.6	(2,0,-2,2)
40.71	2.2162	1.3	(4,-1,-3,0)
41.38	2.1822	1.8	(4,-2,-2,1)
42.97	2.1051	12.4	(3,1,-4,1)
42.97	2.1051	12.4	(4,-1,-3,1)
43.32	2.0888	5.2	(3,0,-3,2)
47.80	1.9028	7.5	(2,2,-4,2)
47.80	1.9028	15.0	(4,-2,-2,2)
50.68	1.8013	20.9	(3,-1,-2,3)
51.68	1.7688	5.0	(3,2,-5,1)
51.68	1.7688	5.0	(5,-2,-3,1)
52.48	1.7437	2.1	(5,-1,-4,0)
53.33	1.7179	1.2	(0,4,-4,2)
53.33	1.7179	2.5	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.96103

eV/atom

Energy/atom

-38.63591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.6359

eV/atom

Volume/atom

27.58

Å³

c/a Ratio

0.7297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7213

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7074

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

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296669

Reference Citation

The crystal structure and related material properties of Tb9Ho(Pb3Br)2 were obtained from the Materials Project database (MP-ID: mp-3296669, 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_Tb9Ho(Pb3Br)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22681810
_cell_length_b   9.22681867
_cell_length_c   6.73250448
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Ho(Pb3Br)2
_chemical_formula_sum   'Tb9 Ho1 Pb6 Br2'
_cell_volume   496.37656218
_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
  Tb  Tb0  1  0.26905431  0.99991838  0.24977059  1.0
  Tb  Tb1  1  0.73086407  0.99991838  0.75022941  1.0
  Tb  Tb2  1  0.00008162  0.26913593  0.24977059  1.0
  Tb  Tb3  1  0.00008162  0.73094569  0.75022941  1.0
  Tb  Tb4  1  0.73086407  0.73094569  0.24977059  1.0
  Tb  Tb5  1  0.26905431  0.26913593  0.75022941  1.0
  Tb  Tb6  1  0.66666700  0.33333300  0.00000000  1.0
  Tb  Tb7  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb8  1  0.33333300  0.66666700  0.50000000  1.0
  Ho  Ho9  1  0.33333300  0.66666700  0.00000000  1.0
  Pb  Pb10  1  0.61164144  0.99935715  0.24933542  1.0
  Pb  Pb11  1  0.38771471  0.99935715  0.75066458  1.0
  Pb  Pb12  1  0.00064285  0.61228529  0.24933542  1.0
  Pb  Pb13  1  0.00064285  0.38835856  0.75066458  1.0
  Pb  Pb14  1  0.38771471  0.38835856  0.24933542  1.0
  Pb  Pb15  1  0.61164144  0.61228529  0.75066458  1.0
  Br  Br16  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.50000000  1.0

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