CaTa2Tl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631411 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CaTa2Tl

MP-ID

mp-631411

Elements

Sites

Density

11.6728

g/cm³

Volume

86.26

Å³

Cell a

4.9595

Cell b

4.9595

Cell c

4.9595

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 14)

2θ	d (Å)	I	hkl
21.95	4.0494	12.2	(1,1,1)
25.40	3.5069	8.4	(1,1,0)
36.23	2.4798	100.0	(2,1,1)
42.76	2.1148	6.8	(2,2,1)
44.76	2.0247	2.6	(2,2,2)
52.16	1.7535	17.7	(2,2,0)
57.25	1.6091	3.0	(3,2,2)
58.89	1.5683	3.6	(3,2,1)
65.16	1.4317	36.4	(3,3,2)
69.66	1.3498	2.3	(3,3,3)
76.89	1.2399	11.4	(4,2,2)
81.12	1.1856	2.3	(4,3,2)
82.52	1.1690	1.8	(4,3,3)
88.08	1.1090	16.7	(4,3,1)

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Energy Properties

Formation Energy/atom

0.58162

eV/atom

Energy/atom

-38.76869

eV/atom

Energy above Hull

0.8380

eV/atom

Uncorrected Energy

-6.4057

eV/atom

Volume/atom

21.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0768

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000890

μB/Å³

Elastic Properties

K_VRH

97.416

GPa

G_VRH

36.635

GPa

Young's Modulus E

97.662

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.659

Vickers Hardness Est.

2.236

GPa

Ductility

Brittle

Anisotropy

1.170

Lame λ

72.993

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

0.9350

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2389

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

19.119

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

1.1700

Homogeneous Poisson ν

0.3330

Debye Temperature

212.5

Sound Velocity

1,987.3

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaadcsvn aaadnwyk aaadwjnv aaaetfjv aaafjbfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631411

Reference Citation

The crystal structure and related material properties of CaTa2Tl were obtained from the Materials Project database (MP-ID: mp-631411, 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_CaTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95951968
_cell_length_b   4.95951968
_cell_length_c   4.95951968
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Tl
_chemical_formula_sum   'Ca1 Ta2 Tl1'
_cell_volume   86.25888837
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Ta  Ta1  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta2  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl3  1  0.75000000  0.75000000  0.75000000  1.0

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