BaSb2Pd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9768 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaSb2Pd

MP-ID

mp-9768

Elements

Sites

Density

7.0780

g/cm³

Volume

228.63

Å³

Cell a

4.9247

Cell b

5.0112

Cell c

9.5860

α Angle

90.00

β Angle

104.88

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.55	9.2644	16.0	(0,0,1)
18.64	4.7594	6.1	(1,0,0)
19.16	4.6322	3.6	(0,0,2)
23.10	3.8505	1.5	(1,0,1)
25.82	3.4510	14.5	(1,1,0)
26.20	3.4016	2.9	(0,1,2)
28.91	3.0881	5.2	(0,0,3)
29.25	3.0533	100.0	(1,1,1)
30.18	2.9611	40.3	(1,0,2)
34.10	2.6290	34.6	(0,1,3)
35.20	2.5493	4.0	(1,1,2)
35.84	2.5056	41.6	(0,2,0)
36.49	2.4623	39.6	(2,0,-1)
37.17	2.4187	1.2	(0,2,1)
37.80	2.3797	1.2	(2,0,0)
40.69	2.2171	1.6	(1,2,0)
40.95	2.2039	1.0	(0,2,2)
42.78	2.1139	9.3	(1,1,3)
42.78	2.1139	9.3	(1,1,-4)
43.02	2.1024	10.5	(0,1,4)
46.68	1.9457	2.7	(0,2,3)
47.21	1.9252	2.6	(2,0,2)
47.54	1.9127	11.2	(1,2,2)
47.54	1.9127	11.2	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.81019

eV/atom

Energy/atom

-4.64940

eV/atom

Energy above Hull

0.0107

eV/atom

Uncorrected Energy

-26.0928

eV/atom

Volume/atom

28.58

Å³

c/a Ratio

1.9465

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

54.789

GPa

G_VRH

21.620

GPa

Young's Modulus E

57.320

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.534

Vickers Hardness Est.

1.068

GPa

Ductility

Brittle

Anisotropy

0.187

Lame λ

40.376

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.9016

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.710%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5275

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1870

Homogeneous Poisson ν

0.3260

Debye Temperature

212.9

Sound Velocity

1,958.6

m/s

Homogeneity

0.3260

Related Tasks

Related computation task IDs (5)

aaadnbua aaaemidy aaaeucnc aaafadbc aaafcptc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9768

Reference Citation

The crystal structure and related material properties of BaSb2Pd were obtained from the Materials Project database (MP-ID: mp-9768, 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_BaSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92467091
_cell_length_b   5.01120307
_cell_length_c   9.58600775
_cell_angle_alpha   90.00000000
_cell_angle_beta   104.88427322
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2Pd
_chemical_formula_sum   'Ba2 Sb4 Pd2'
_cell_volume   228.63086778
_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
  Ba  Ba0  1  0.39363945  0.75000000  0.78727789  1.0
  Ba  Ba1  1  0.60636055  0.25000000  0.21272211  1.0
  Sb  Sb2  1  0.04155145  0.75000000  0.08310291  1.0
  Sb  Sb3  1  0.95844855  0.25000000  0.91689709  1.0
  Sb  Sb4  1  0.24855554  0.25000000  0.49711309  1.0
  Sb  Sb5  1  0.75144446  0.75000000  0.50288691  1.0
  Pd  Pd6  1  0.81280838  0.25000000  0.62561677  1.0
  Pd  Pd7  1  0.18719162  0.75000000  0.37438323  1.0

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