Ba(CdSb)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8150 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ba(CdSb)2

MP-ID

mp-8150

Elements

Sites

Density

6.0979

g/cm³

Volume

164.93

Å³

Cell a

4.8314

Cell b

4.8314

Cell c

8.1589

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.84	8.1589	3.7	(0,0,0,1)
21.23	4.1841	12.8	(1,0,-1,0)
21.79	4.0794	6.1	(0,0,0,2)
23.90	3.7231	91.6	(1,0,-1,1)
30.61	2.9209	87.2	(1,0,-1,2)
32.93	2.7196	19.0	(0,0,0,3)
37.22	2.4157	100.0	(2,-1,-1,0)
38.88	2.3163	1.0	(2,-1,-1,1)
39.52	2.2803	47.3	(1,0,-1,3)
43.25	2.0921	1.3	(2,0,-2,0)
43.54	2.0786	5.8	(2,-1,-1,2)
44.72	2.0265	11.3	(2,-2,0,1)
44.72	2.0265	5.6	(2,0,-2,1)
48.93	1.8615	23.1	(2,0,-2,2)
49.73	1.8335	4.5	(1,0,-1,4)
50.53	1.8061	11.1	(1,-2,1,3)
50.53	1.8061	22.1	(2,-1,-1,3)
55.41	1.6582	17.2	(2,0,-2,3)
58.35	1.5815	1.0	(3,-2,-1,0)
59.30	1.5585	2.5	(2,-1,-1,4)
59.54	1.5526	9.5	(3,-2,-1,1)
59.54	1.5526	4.8	(3,-1,-2,1)
60.94	1.5203	18.0	(1,0,-1,5)
63.04	1.4745	14.1	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.60392

eV/atom

Energy/atom

-3.02332

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2860

eV/atom

Volume/atom

32.99

Å³

c/a Ratio

1.6887

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

35.993

GPa

G_VRH

16.340

GPa

Young's Modulus E

42.577

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.203

Vickers Hardness Est.

1.069

GPa

Ductility

Brittle

Anisotropy

0.984

Lame λ

25.100

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.7480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.688%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4238

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.371

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9840

Homogeneous Poisson ν

0.3030

Debye Temperature

184.9

Sound Velocity

1,829.1

m/s

Homogeneity

0.3030

Related Tasks

Related computation task IDs (5)

aaadonwh aaadwaju aaaembdj aaaepnhd aaafbnxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8150

Reference Citation

The crystal structure and related material properties of Ba(CdSb)2 were obtained from the Materials Project database (MP-ID: mp-8150, 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_Ba(CdSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83139873
_cell_length_b   4.83139931
_cell_length_c   8.15886638
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CdSb)2
_chemical_formula_sum   'Ba1 Cd2 Sb2'
_cell_volume   164.93250391
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd1  1  0.66666700  0.33333300  0.63284063  1.0
  Cd  Cd2  1  0.33333300  0.66666700  0.36715937  1.0
  Sb  Sb3  1  0.66666700  0.33333300  0.26538879  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.73461121  1.0

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