TbSm(Cd2Pd)2

High-Entropy Materials HEA

MP-ID: mp-3248979 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TbSm(Cd2Pd)2

MP-ID

mp-3248979

Elements

Sites

Density

9.2044

g/cm³

Volume

175.31

Å³

Cell a

5.3753

Cell b

5.3753

Cell c

8.6435

α Angle

90.00

β Angle

90.00

γ Angle

135.41

Space Group

Amm2

Point Group

mm2

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
17.83	4.9735	3.3	(1,-1,0)
20.55	4.3217	4.2	(0,0,2)
27.34	3.2622	1.8	(1,-1,2)
31.47	2.8424	100.0	(1,0,2)
34.87	2.5727	10.5	(2,-1,0)
34.87	2.5727	10.5	(1,-2,0)
36.03	2.4930	26.7	(1,-1,3)
36.12	2.4868	3.8	(2,-2,0)
36.44	2.4658	31.0	(2,-1,1)
36.44	2.4658	31.0	(1,-2,1)
37.64	2.3898	23.8	(2,-2,1)
39.35	2.2899	11.2	(1,0,3)
39.35	2.2899	11.2	(0,1,3)
40.82	2.2106	9.5	(2,-1,2)
40.82	2.2106	9.5	(1,-2,2)
41.80	2.1609	19.0	(0,0,4)
41.91	2.1554	18.2	(2,-2,2)
44.43	2.0391	29.5	(1,1,0)
47.37	1.9190	5.7	(2,-1,3)
47.37	1.9190	5.7	(1,-2,3)
48.35	1.8825	4.1	(2,-2,3)
48.55	1.8752	3.6	(1,0,4)
56.34	1.6329	2.3	(1,-1,5)
58.47	1.5784	6.3	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.59229

eV/atom

Energy/atom

-24.00481

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0048

eV/atom

Volume/atom

21.91

Å³

c/a Ratio

1.6080

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

Cd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.1778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3771

smaller = more stable mixing

VEC

10.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248979

Reference Citation

The crystal structure and related material properties of TbSm(Cd2Pd)2 were obtained from the Materials Project database (MP-ID: mp-3248979, 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_TbSm(Cd2Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37529006
_cell_length_b   5.37528920
_cell_length_c   8.64344532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.41377202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbSm(Cd2Pd)2
_chemical_formula_sum   'Tb1 Sm1 Cd4 Pd2'
_cell_volume   175.31397351
_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  0.93434116  0.06565884  0.75000000  1.0
  Sm  Sm1  1  0.06489906  0.93510094  0.25000000  1.0
  Cd  Cd2  1  0.64264174  0.35735826  0.54644640  1.0
  Cd  Cd3  1  0.35715541  0.64284459  0.45697209  1.0
  Cd  Cd4  1  0.64264174  0.35735826  0.95355360  1.0
  Cd  Cd5  1  0.35715541  0.64284459  0.04302791  1.0
  Pd  Pd6  1  0.22482444  0.77517556  0.75000000  1.0
  Pd  Pd7  1  0.77634004  0.22365996  0.25000000  1.0

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