SbTePd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10850 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

SbTePd

MP-ID

mp-10850

Elements

Sites

Density

8.1953

g/cm³

Volume

288.35

Å³

Cell a

6.6066

Cell b

6.6066

Cell c

6.6066

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
23.32	3.8143	2.4	(1,1,1)
26.99	3.3033	25.1	(2,0,0)
30.25	2.9545	100.0	(2,1,0)
33.22	2.6971	77.4	(2,1,1)
38.54	2.3358	20.0	(2,2,0)
45.54	1.9920	80.3	(3,1,1)
47.69	1.9072	7.2	(2,2,2)
49.76	1.8323	23.6	(3,2,0)
51.78	1.7657	43.5	(3,2,1)
55.65	1.6516	5.5	(4,0,0)
62.91	1.4773	9.5	(4,2,0)
64.65	1.4417	22.3	(4,2,1)
66.37	1.4085	10.1	(3,3,2)
69.73	1.3486	6.6	(4,2,2)
74.65	1.2714	23.5	(5,1,1)
77.86	1.2268	19.4	(5,2,0)
79.46	1.2062	12.2	(5,2,1)
82.61	1.1679	22.7	(4,4,0)
88.88	1.1011	4.4	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.37298

eV/atom

Energy/atom

-4.52371

eV/atom

Energy above Hull

0.0408

eV/atom

Uncorrected Energy

-25.0727

eV/atom

Volume/atom

24.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.387

GPa

G_VRH

32.354

GPa

Young's Modulus E

85.453

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.454

Vickers Hardness Est.

2.349

GPa

Ductility

Brittle

Anisotropy

0.199

Lame λ

57.818

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.4271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0624

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.069

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1990

Homogeneous Poisson ν

0.3210

Debye Temperature

266.1

Sound Velocity

2,225.2

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaadnggt aaadraiw aaaelsnp aaaergma aaafsozg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10850

Reference Citation

The crystal structure and related material properties of SbTePd were obtained from the Materials Project database (MP-ID: mp-10850, 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…

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Raw CIF Data

# generated using pymatgen
data_SbTePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60655898
_cell_length_b   6.60655898
_cell_length_c   6.60655898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTePd
_chemical_formula_sum   'Sb4 Te4 Pd4'
_cell_volume   288.35397959
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.62650546  0.62650546  0.62650446  1.0
  Sb  Sb1  1  0.87349554  0.37349554  0.12650546  1.0
  Sb  Sb2  1  0.12650546  0.87349454  0.37349554  1.0
  Sb  Sb3  1  0.37349554  0.12650446  0.87349454  1.0
  Te  Te4  1  0.37496283  0.37496283  0.37496383  1.0
  Te  Te5  1  0.12503717  0.62503717  0.87496183  1.0
  Te  Te6  1  0.87496283  0.12503717  0.62503617  1.0
  Te  Te7  1  0.62503717  0.87496283  0.12503817  1.0
  Pd  Pd8  1  0.00432582  0.00432582  0.00432582  1.0
  Pd  Pd9  1  0.49567418  0.99567418  0.50432582  1.0
  Pd  Pd10  1  0.50432582  0.49567418  0.99567418  1.0
  Pd  Pd11  1  0.99567418  0.50432582  0.49567418  1.0

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