Ta2CdBi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631451 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ta2CdBi

MP-ID

mp-631451

Elements

Sites

Density

13.4438

g/cm³

Volume

84.40

Å³

Cell a

4.9236

Cell b

4.9236

Cell c

4.9236

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
22.11	4.0201	2.3	(1,1,1)
25.59	3.4815	2.2	(1,1,0)
36.50	2.4618	100.0	(2,1,1)
43.09	2.0994	1.4	(2,2,1)
52.57	1.7408	17.7	(2,2,0)
59.36	1.5570	1.1	(3,2,1)
65.69	1.4213	36.4	(3,3,2)
77.56	1.2309	11.4	(4,2,2)
88.89	1.1010	17.0	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.80668

eV/atom

Energy/atom

-43.14106

eV/atom

Energy above Hull

0.8067

eV/atom

Uncorrected Energy

-43.1411

eV/atom

Volume/atom

21.10

Å³

c/a Ratio

1.0000

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

K_VRH

106.406

GPa

G_VRH

20.358

GPa

Young's Modulus E

57.413

GPa

Poisson Ratio ν

0.410

Pugh Ratio K/G

5.227

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-5.817

Lame λ

92.834

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

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

1.4065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.793%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2124

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

11.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.8170

Homogeneous Poisson ν

0.4100

Debye Temperature

150.3

Sound Velocity

1,394.9

m/s

Homogeneity

0.4100

Related Tasks

Related computation task IDs (5)

aaadnwvh aaadtsja aaaeshmb aaafsmte aaagjexe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631451

Reference Citation

The crystal structure and related material properties of Ta2CdBi were obtained from the Materials Project database (MP-ID: mp-631451, 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_Ta2CdBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92358810
_cell_length_b   4.92358810
_cell_length_c   4.92358810
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CdBi
_chemical_formula_sum   'Ta2 Cd1 Bi1'
_cell_volume   84.39760858
_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
  Ta  Ta0  1  0.00000000  -0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.25000000  0.25000000  0.25000000  1.0
  Cd  Cd2  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link