Tb3Pa(Al3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3292822 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Pa(Al3Rh)6

MP-ID

mp-3292822

Elements

Sites

Density

6.5025

g/cm³

Volume

462.45

Å³

Cell a

7.5229

Cell b

7.5241

Cell c

9.3783

α Angle

90.00

β Angle

90.00

γ Angle

119.40

Space Group

Point Group

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
9.43	9.3783	5.6	(0,0,0,1)
13.51	6.5548	7.1	(0,1,-1,0)
13.51	6.5537	20.6	(1,0,-1,0)
13.63	6.4959	33.0	(1,-1,0,0)
16.50	5.3726	45.6	(0,1,-1,1)
16.50	5.3720	30.0	(1,0,-1,1)
16.60	5.3400	2.6	(1,-1,0,1)
23.32	3.8138	3.5	(0,1,-1,2)
23.33	3.8136	10.5	(1,0,-1,2)
23.40	3.8021	15.6	(1,-1,0,2)
23.44	3.7955	6.9	(1,1,-2,0)
23.65	3.7618	6.6	(1,-2,1,0)
23.65	3.7612	7.0	(2,-1,-1,0)
25.31	3.5183	63.0	(1,1,-2,1)
25.51	3.4914	62.7	(1,-2,1,1)
25.52	3.4910	63.6	(2,-1,-1,1)
27.21	3.2774	1.3	(0,2,-2,0)
27.21	3.2769	4.0	(2,0,-2,0)
27.46	3.2480	17.1	(2,-2,0,0)
28.86	3.0939	18.1	(0,2,-2,1)
28.86	3.0935	13.0	(2,0,-2,1)
30.30	2.9502	99.9	(1,1,-2,2)
30.46	2.9343	100.0	(1,-2,1,2)
30.47	2.9340	98.7	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.87348

eV/atom

Energy/atom

-16.46385

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4639

eV/atom

Volume/atom

16.52

Å³

c/a Ratio

1.2466

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

1.5188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3424

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292822

Reference Citation

The crystal structure and related material properties of Tb3Pa(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3292822, 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_Tb3Pa(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52287009
_cell_length_b   7.52408798
_cell_length_c   9.37833520
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.40481747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Pa(Al3Rh)6
_chemical_formula_sum   'Tb3 Pa1 Al18 Rh6'
_cell_volume   462.45273513
_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  0.00545398  0.32826095  0.75000000  1.0
  Tb  Tb1  1  0.67247066  0.99350936  0.25000000  1.0
  Tb  Tb2  1  0.32867802  0.00534528  0.75000000  1.0
  Pa  Pa3  1  0.99582556  0.67245537  0.25000000  1.0
  Al  Al4  1  0.13344802  0.13107861  0.25000000  1.0
  Al  Al5  1  0.87111115  0.87276055  0.75000000  1.0
  Al  Al6  1  0.00139577  0.33321283  0.07416293  1.0
  Al  Al7  1  0.99797282  0.66418134  0.92231826  1.0
  Al  Al8  1  0.99797282  0.66418134  0.57768174  1.0
  Al  Al9  1  0.33891881  0.00427411  0.42565712  1.0
  Al  Al10  1  0.00139577  0.33321283  0.42583707  1.0
  Al  Al11  1  0.66456244  0.99926517  0.57466797  1.0
  Al  Al12  1  0.66456244  0.99926517  0.92533203  1.0
  Al  Al13  1  0.33891881  0.00427411  0.07434288  1.0
  Al  Al14  1  0.33274417  0.33294813  0.55073969  1.0
  Al  Al15  1  0.66378389  0.66548227  0.45366300  1.0
  Al  Al16  1  0.66378389  0.66548227  0.04633700  1.0
  Al  Al17  1  0.33274417  0.33294813  0.94926031  1.0
  Al  Al18  1  0.33859124  0.54718296  0.25000000  1.0
  Al  Al19  1  0.65842257  0.44881358  0.75000000  1.0
  Al  Al20  1  0.54945460  0.34359928  0.25000000  1.0
  Al  Al21  1  0.44977318  0.66041216  0.75000000  1.0
  Rh  Rh22  1  0.67392441  0.32969633  0.00189332  1.0
  Rh  Rh23  1  0.32564334  0.67215173  0.00219942  1.0
  Rh  Rh24  1  0.32564334  0.67215173  0.49780058  1.0
  Rh  Rh25  1  0.67392441  0.32969633  0.49810668  1.0
  Rh  Rh26  1  0.99943887  0.99708004  0.00282674  1.0
  Rh  Rh27  1  0.99943887  0.99708004  0.49717326  1.0

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