Tb16Ho4(IrPt3)3

High-Entropy Materials HEA

MP-ID: mp-3294335 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Tb16Ho4(IrPt3)3

MP-ID

mp-3294335

Elements

Sites

Density

11.8695

g/cm³

Volume

774.34

Å³

Cell a

11.0150

Cell b

11.0150

Cell c

6.3821

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
11.36	7.7888	3.7	(1,1,0)
16.09	5.5075	7.6	(2,0,0)
22.80	3.8996	40.6	(2,1,1)
22.84	3.8944	8.8	(2,2,0)
27.96	3.1911	3.5	(0,0,2)
29.14	3.0650	10.8	(1,0,2)
29.21	3.0575	70.9	(3,1,1)
32.43	2.7611	25.5	(2,0,2)
32.49	2.7556	69.8	(3,2,1)
33.46	2.6782	78.9	(2,1,2)
34.55	2.5963	10.2	(3,3,0)
36.40	2.4683	2.9	(2,2,2)
36.46	2.4643	95.0	(4,1,1)
36.48	2.4630	100.0	(4,2,0)
37.34	2.4085	42.0	(3,0,2)
38.25	2.3529	55.3	(3,1,2)
39.21	2.2978	28.1	(4,2,1)
40.89	2.2067	23.0	(3,2,2)
41.82	2.1602	5.7	(5,1,0)
43.40	2.0848	29.4	(4,0,2)
43.46	2.0824	5.5	(4,3,1)
44.22	2.0484	4.0	(4,1,2)
45.01	2.0139	5.1	(3,3,2)
46.50	1.9530	42.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.09589

eV/atom

Energy/atom

-40.20888

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.2089

eV/atom

Volume/atom

24.20

Å³

c/a Ratio

0.5794

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6470

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000840

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

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

6.9587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5509

smaller = more stable mixing

VEC

9.531

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294335

Reference Citation

The crystal structure and related material properties of Tb16Ho4(IrPt3)3 were obtained from the Materials Project database (MP-ID: mp-3294335, 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_Tb16Ho4(IrPt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01496778
_cell_length_b   11.01496778
_cell_length_c   6.38211161
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb16Ho4(IrPt3)3
_chemical_formula_sum   'Tb16 Ho4 Ir3 Pt9'
_cell_volume   774.33850764
_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  0.29391651  0.08839312  0.38230312  1.0
  Tb  Tb1  1  0.29291373  0.91140495  0.87602722  1.0
  Tb  Tb2  1  0.70708627  0.08859505  0.87602722  1.0
  Tb  Tb3  1  0.70608349  0.91160688  0.38230312  1.0
  Tb  Tb4  1  0.58859505  0.79291373  0.87602722  1.0
  Tb  Tb5  1  0.58839312  0.20608349  0.38230312  1.0
  Tb  Tb6  1  0.41160688  0.79391651  0.38230312  1.0
  Tb  Tb7  1  0.41140495  0.20708627  0.87602722  1.0
  Tb  Tb8  1  0.20495538  0.41229897  0.62016449  1.0
  Tb  Tb9  1  0.20485593  0.58866779  0.12096861  1.0
  Tb  Tb10  1  0.79514407  0.41133221  0.12096861  1.0
  Tb  Tb11  1  0.79504462  0.58770103  0.62016449  1.0
  Tb  Tb12  1  0.91133221  0.70485593  0.12096861  1.0
  Tb  Tb13  1  0.91229897  0.29504462  0.62016449  1.0
  Tb  Tb14  1  0.08770103  0.70495538  0.62016449  1.0
  Tb  Tb15  1  0.08866779  0.29514407  0.12096861  1.0
  Ho  Ho16  1  0.00000000  0.00000000  0.50112832  1.0
  Ho  Ho17  1  0.00000000  0.00000000  0.00146236  1.0
  Ho  Ho18  1  0.50000000  0.50000000  0.00146236  1.0
  Ho  Ho19  1  0.50000000  0.50000000  0.50112832  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.62103672  1.0
  Ir  Ir21  1  0.00000000  0.50000000  0.87692167  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.37633516  1.0
  Pt  Pt23  1  0.84714587  0.15132185  0.25057683  1.0
  Pt  Pt24  1  0.84840284  0.84728996  0.75034602  1.0
  Pt  Pt25  1  0.15159716  0.15271004  0.75034602  1.0
  Pt  Pt26  1  0.15285413  0.84867815  0.25057683  1.0
  Pt  Pt27  1  0.65271004  0.34840284  0.75034602  1.0
  Pt  Pt28  1  0.65132185  0.65285413  0.25057683  1.0
  Pt  Pt29  1  0.34867815  0.34714587  0.25057683  1.0
  Pt  Pt30  1  0.34728996  0.65159716  0.75034602  1.0
  Pt  Pt31  1  0.50000000  0.00000000  0.11897889  1.0

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