Tb12Tc2PdRu

High-Entropy Materials HEA

MP-ID: mp-3295865 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb12Tc2PdRu

MP-ID

mp-3295865

Elements

Sites

Density

8.8691

g/cm³

Volume

432.61

Å³

Cell a

6.3751

Cell b

7.3274

Cell c

9.2609

α Angle

90.00

β Angle

90.00

γ Angle

90.03

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
16.88	5.2512	1.2	(1,0,1)
18.44	4.8109	3.0	(1,-1,0)
18.45	4.8083	2.6	(1,1,0)
19.17	4.6305	2.8	(0,0,2)
20.81	4.2692	5.0	(1,-1,1)
20.82	4.2674	4.0	(1,1,1)
24.29	3.6637	1.2	(0,2,0)
26.16	3.4068	8.2	(0,2,1)
26.72	3.3362	8.2	(1,-1,2)
26.73	3.3353	6.6	(1,1,2)
27.99	3.1876	4.2	(2,0,0)
28.08	3.1773	11.7	(1,-2,0)
28.10	3.1758	10.8	(1,2,0)
29.73	3.0053	23.2	(1,-2,1)
29.74	3.0040	28.4	(1,2,1)
30.58	2.9236	30.6	(2,-1,0)
30.59	2.9224	29.2	(2,1,0)
31.13	2.8731	74.0	(0,2,2)
32.11	2.7879	46.3	(2,-1,1)
32.12	2.7869	44.1	(2,1,1)
32.22	2.7784	100.0	(1,0,3)
34.15	2.6256	29.1	(2,0,2)
34.23	2.6198	38.2	(1,-2,2)
34.24	2.6190	39.8	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.26697

eV/atom

Energy/atom

-29.95644

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9564

eV/atom

Volume/atom

27.04

Å³

c/a Ratio

1.4527

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

Tb · 0.750

Element Family

Lanthanide

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8223

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8363

J/mol·K

Ω Parameter

31.5488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4181

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5931

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295865

Reference Citation

The crystal structure and related material properties of Tb12Tc2PdRu were obtained from the Materials Project database (MP-ID: mp-3295865, 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_Tb12Tc2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37513125
_cell_length_b   7.32738451
_cell_length_c   9.26093493
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.03140021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Tc2PdRu
_chemical_formula_sum   'Tb12 Tc2 Pd1 Ru1'
_cell_volume   432.60634005
_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  0.33385472  0.67241799  0.06104728  1.0
  Tb  Tb1  1  0.16998947  0.18177666  0.44124140  1.0
  Tb  Tb2  1  0.66880276  0.32264022  0.56521147  1.0
  Tb  Tb3  1  0.82438554  0.82473133  0.93086477  1.0
  Tb  Tb4  1  0.66880276  0.32264022  0.93478853  1.0
  Tb  Tb5  1  0.82438554  0.82473133  0.56913523  1.0
  Tb  Tb6  1  0.33385472  0.67241799  0.43895272  1.0
  Tb  Tb7  1  0.16998947  0.18177666  0.05875860  1.0
  Tb  Tb8  1  0.86833734  0.53733227  0.25000000  1.0
  Tb  Tb9  1  0.62457584  0.04594145  0.25000000  1.0
  Tb  Tb10  1  0.13046270  0.45834749  0.75000000  1.0
  Tb  Tb11  1  0.37086775  0.95181989  0.75000000  1.0
  Tc  Tc12  1  0.46141669  0.38928652  0.25000000  1.0
  Tc  Tc13  1  0.97208307  0.11072023  0.75000000  1.0
  Pd  Pd14  1  0.04424926  0.88979444  0.25000000  1.0
  Ru  Ru15  1  0.53394237  0.61362333  0.75000000  1.0

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