Tb3Al12(TcPt)2

High-Entropy Materials HEA

MP-ID: mp-3295210 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb3Al12(TcPt)2

MP-ID

mp-3295210

Elements

Sites

Density

7.1432

g/cm³

Volume

644.72

Å³

Cell a

8.8260

Cell b

8.8260

Cell c

9.5350

α Angle

90.37

β Angle

89.63

γ Angle

119.77

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.28	9.5347	7.8	(0,0,0,1)
11.55	7.6612	12.2	(1,0,-1,0)
14.81	5.9832	15.9	(1,0,-1,1)
14.81	5.9815	1.3	(1,-1,0,1)
14.86	5.9612	15.3	(1,0,-1,-1)
14.92	5.9377	21.7	(1,-1,0,-1)
18.61	4.7674	6.5	(0,0,0,2)
20.05	4.4284	1.9	(1,1,-2,0)
20.12	4.4129	6.9	(1,-2,1,0)
20.12	4.4129	6.9	(2,-1,-1,0)
21.92	4.0546	2.6	(1,0,-1,2)
22.00	4.0408	3.5	(1,0,-1,-2)
22.13	4.0163	2.9	(1,1,-2,1)
23.22	3.8306	35.4	(2,0,-2,0)
23.30	3.8172	17.3	(2,-2,0,0)
25.02	3.5591	6.5	(0,2,-2,-1)
25.02	3.5591	6.5	(2,0,-2,1)
25.06	3.5530	21.0	(2,-2,0,1)
25.09	3.5498	44.5	(2,0,-2,-1)
25.20	3.5346	5.7	(2,-2,0,-1)
27.49	3.2446	2.8	(1,1,-2,2)
28.08	3.1782	1.3	(0,0,0,3)
29.87	2.9916	81.4	(2,0,-2,2)
29.88	2.9908	38.1	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.79288

eV/atom

Energy/atom

-18.12811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1281

eV/atom

Volume/atom

16.97

Å³

c/a Ratio

1.0803

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.9662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3111

smaller = more stable mixing

VEC

4.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.967

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295210

Reference Citation

The crystal structure and related material properties of Tb3Al12(TcPt)2 were obtained from the Materials Project database (MP-ID: mp-3295210, 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_Tb3Al12(TcPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82603123
_cell_length_b   8.82603224
_cell_length_c   9.53497876
_cell_angle_alpha   90.37352663
_cell_angle_beta   89.62647784
_cell_angle_gamma   119.76932038
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Al12(TcPt)2
_chemical_formula_sum   'Tb6 Al24 Tc4 Pt4'
_cell_volume   644.72397434
_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  0.18855584  0.38342707  0.25181534  1.0
  Tb  Tb1  1  0.81144416  0.61657293  0.74818466  1.0
  Tb  Tb2  1  0.61657293  0.81144416  0.25181534  1.0
  Tb  Tb3  1  0.38342707  0.18855584  0.74818466  1.0
  Tb  Tb4  1  0.19344585  0.80655415  0.25380952  1.0
  Tb  Tb5  1  0.80655415  0.19344585  0.74619048  1.0
  Al  Al6  1  0.33330165  0.66669835  0.02144535  1.0
  Al  Al7  1  0.66669835  0.33330165  0.97855465  1.0
  Al  Al8  1  0.66882349  0.33117651  0.51946846  1.0
  Al  Al9  1  0.33117651  0.66882349  0.48053154  1.0
  Al  Al10  1  0.15917978  0.32539517  0.57666574  1.0
  Al  Al11  1  0.84082022  0.67460483  0.42333426  1.0
  Al  Al12  1  0.67460483  0.84082022  0.57666574  1.0
  Al  Al13  1  0.83815189  0.67775071  0.07845580  1.0
  Al  Al14  1  0.32539517  0.15917978  0.42333426  1.0
  Al  Al15  1  0.16184811  0.32224929  0.92154420  1.0
  Al  Al16  1  0.16330835  0.83669165  0.57829145  1.0
  Al  Al17  1  0.32224929  0.16184811  0.07845580  1.0
  Al  Al18  1  0.83669165  0.16330835  0.42170855  1.0
  Al  Al19  1  0.67775071  0.83815189  0.92154420  1.0
  Al  Al20  1  0.83813214  0.16186786  0.07819384  1.0
  Al  Al21  1  0.16186786  0.83813214  0.92180616  1.0
  Al  Al22  1  0.56336622  0.12729718  0.25131000  1.0
  Al  Al23  1  0.43663378  0.87270282  0.74869000  1.0
  Al  Al24  1  0.87270282  0.43663378  0.25131000  1.0
  Al  Al25  1  0.12729718  0.56336622  0.74869000  1.0
  Al  Al26  1  0.56325244  0.43674756  0.24792736  1.0
  Al  Al27  1  0.43674756  0.56325244  0.75207264  1.0
  Al  Al28  1  0.99968460  0.00031540  0.25008248  1.0
  Al  Al29  1  0.00031540  0.99968460  0.74991752  1.0
  Tc  Tc30  1  0.50000000  0.00000000  0.50000000  1.0
  Tc  Tc31  1  0.00000000  0.50000000  0.50000000  1.0
  Tc  Tc32  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc33  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt34  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt35  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt36  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt37  1  0.50000000  0.50000000  0.50000000  1.0

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