TbCoSiPd

High-Entropy Materials HEA

MP-ID: mp-3248954 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbCoSiPd

MP-ID

mp-3248954

Elements

Sites

Density

8.7466

g/cm³

Volume

133.79

Å³

Cell a

9.2020

Cell b

9.2020

Cell c

3.8940

α Angle

90.00

β Angle

90.00

γ Angle

156.06

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
9.83	9.0019	6.1	(1,-1,0)
19.72	4.5009	4.1	(2,-2,0)
24.91	3.5740	8.5	(1,-1,1)
27.70	3.2206	17.9	(2,-1,0)
29.77	3.0006	12.2	(3,-3,0)
33.24	2.6951	16.1	(1,0,1)
34.24	2.6192	23.6	(3,-2,0)
36.19	2.4818	100.0	(2,-1,1)
37.85	2.3768	38.5	(3,-3,1)
40.07	2.2505	1.2	(4,-4,0)
42.38	2.1329	4.3	(4,-3,0)
46.61	1.9485	9.3	(4,-4,1)
46.65	1.9470	20.2	(0,0,2)
47.65	1.9084	18.9	(1,1,0)
51.58	1.7718	17.6	(5,-4,0)
54.51	1.6834	2.2	(2,0,1)
55.12	1.6662	5.3	(2,-1,2)
56.30	1.6342	3.0	(5,-5,1)
56.33	1.6333	3.9	(3,-3,2)
57.21	1.6103	3.7	(4,-2,0)
59.12	1.5626	9.7	(3,-2,2)
61.66	1.5042	1.4	(6,-5,0)
62.40	1.4881	17.6	(4,-2,1)
64.84	1.4380	2.4	(4,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.84755

eV/atom

Energy/atom

-19.89627

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8963

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

0.4232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.5013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4071

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.266

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248954

Reference Citation

The crystal structure and related material properties of TbCoSiPd were obtained from the Materials Project database (MP-ID: mp-3248954, 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_TbCoSiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20195151
_cell_length_b   9.20195168
_cell_length_c   3.89403486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   156.06094298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCoSiPd
_chemical_formula_sum   'Tb2 Co2 Si2 Pd2'
_cell_volume   133.79318831
_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  0.61151113  0.38848887  0.25000000  1.0
  Tb  Tb1  1  0.38848887  0.61151113  0.75000000  1.0
  Co  Co2  1  0.24932916  0.75067084  0.25000000  1.0
  Co  Co3  1  0.75067084  0.24932916  0.75000000  1.0
  Si  Si4  1  0.81537912  0.18462088  0.25000000  1.0
  Si  Si5  1  0.18462088  0.81537912  0.75000000  1.0
  Pd  Pd6  1  0.95045446  0.04954554  0.25000000  1.0
  Pd  Pd7  1  0.04954554  0.95045446  0.75000000  1.0

Get direct link