Tb3Pa(Al3Co)6

High-Entropy Materials HEA

MP-ID: mp-3294995 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Pa(Al3Co)6

MP-ID

mp-3294995

Elements

Sites

Density

5.9285

g/cm³

Volume

433.32

Å³

Cell a

7.3514

Cell b

7.3487

Cell c

9.1858

α Angle

90.00

β Angle

90.00

γ Angle

119.17

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
9.63	9.1858	8.4	(0,0,0,1)
13.80	6.4193	10.2	(1,0,-1,0)
13.80	6.4169	29.6	(0,1,-1,0)
13.97	6.3384	42.0	(1,-1,0,0)
16.85	5.2618	69.1	(1,0,-1,1)
16.85	5.2605	46.5	(0,1,-1,1)
17.00	5.2170	3.7	(1,-1,0,1)
19.33	4.5929	21.4	(0,0,0,2)
23.82	3.7353	6.3	(1,0,-1,2)
23.82	3.7348	17.4	(0,1,-1,2)
23.91	3.7212	1.5	(1,1,-2,0)
23.93	3.7191	23.8	(1,-1,0,2)
24.22	3.6753	1.2	(2,-1,-1,0)
24.23	3.6740	1.2	(1,-2,1,0)
25.83	3.4490	94.4	(1,1,-2,1)
26.11	3.4123	93.6	(2,-1,-1,1)
26.12	3.4112	95.5	(1,-2,1,1)
27.80	3.2097	2.0	(2,0,-2,0)
27.81	3.2085	6.2	(0,2,-2,0)
28.16	3.1692	30.3	(2,-2,0,0)
29.48	3.0300	24.4	(2,0,-2,1)
29.49	3.0290	17.0	(0,2,-2,1)
29.82	2.9959	1.3	(2,-2,0,1)
30.93	2.8913	64.4	(1,1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.52774

eV/atom

Energy/atom

-13.78197

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7820

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

1.2495

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.9416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2096

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294995

Reference Citation

The crystal structure and related material properties of Tb3Pa(Al3Co)6 were obtained from the Materials Project database (MP-ID: mp-3294995, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb3Pa(Al3Co)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35137823
_cell_length_b   7.34865697
_cell_length_c   9.18579705
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.16587728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Pa(Al3Co)6
_chemical_formula_sum   'Tb3 Pa1 Al18 Co6'
_cell_volume   433.32477265
_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  0.99313588  0.67282806  0.25000000  1.0
  Tb  Tb1  1  0.00843300  0.32608722  0.75000000  1.0
  Tb  Tb2  1  0.67223530  0.99293403  0.25000000  1.0
  Pa  Pa3  1  0.32581226  0.00627128  0.75000000  1.0
  Al  Al4  1  0.12475529  0.12604507  0.25000000  1.0
  Al  Al5  1  0.87040879  0.86905837  0.75000000  1.0
  Al  Al6  1  0.33327572  0.33542399  0.53795359  1.0
  Al  Al7  1  0.66848812  0.66859624  0.04025872  1.0
  Al  Al8  1  0.33327572  0.33542399  0.96204641  1.0
  Al  Al9  1  0.66848812  0.66859624  0.45974128  1.0
  Al  Al10  1  0.33941346  0.55512164  0.25000000  1.0
  Al  Al11  1  0.65811674  0.44708918  0.75000000  1.0
  Al  Al12  1  0.55531581  0.34140066  0.25000000  1.0
  Al  Al13  1  0.44755230  0.65962860  0.75000000  1.0
  Al  Al14  1  0.99698932  0.33503290  0.07132313  1.0
  Al  Al15  1  0.99900527  0.66066174  0.57146514  1.0
  Al  Al16  1  0.33599958  0.99902266  0.42598271  1.0
  Al  Al17  1  0.66651967  0.00173595  0.92835918  1.0
  Al  Al18  1  0.99900527  0.66066174  0.92853486  1.0
  Al  Al19  1  0.99698932  0.33503290  0.42867687  1.0
  Al  Al20  1  0.66651967  0.00173595  0.57164082  1.0
  Al  Al21  1  0.33599958  0.99902266  0.07401729  1.0
  Co  Co22  1  0.00489088  0.00076335  0.99536194  1.0
  Co  Co23  1  0.00489088  0.00076335  0.50463806  1.0
  Co  Co24  1  0.66816086  0.32593623  0.99725390  1.0
  Co  Co25  1  0.32908167  0.67459387  0.50282464  1.0
  Co  Co26  1  0.32908167  0.67459387  0.99717536  1.0
  Co  Co27  1  0.66816086  0.32593623  0.50274610  1.0

Get direct link