CaTaTc
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631395 · Space group: F-43m (#216)
Basic Information
Formula
CaTaTc
MP-ID
mp-631395
Elements
3
Sites
3
Density
8.0041
g/cm³
Volume
66.19
ų
Cell a
4.5404
Å
Cell b
4.5404
Å
Cell c
4.5404
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.00 | 3.7072 | 84.5 | (1,1,1) |
| 27.79 | 3.2105 | 1.4 | (1,1,0) |
| 39.70 | 2.2702 | 100.0 | (2,1,1) |
| 46.93 | 1.9360 | 43.0 | (2,2,1) |
| 57.40 | 1.6053 | 16.8 | (2,2,0) |
| 63.11 | 1.4731 | 17.9 | (3,2,2) |
| 72.06 | 1.3107 | 33.6 | (3,3,2) |
| 77.20 | 1.2357 | 13.4 | (3,3,3) |
| 85.56 | 1.1351 | 10.8 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.99483
eV/atom
Energy/atom
-26.20343
eV/atom
Energy above Hull
1.3733
eV/atom
Uncorrected Energy
-7.0331
eV/atom
Volume/atom
22.06
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
87.841
GPa
GVRH
-13.279
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.580
Pugh Ratio K/G
-6.615
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.539
Lame λ
96.694
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
Alkali-AlkEarth
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
1.3953
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.952%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3682
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
14.914
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.190
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.5390
Homogeneous Poisson ν
0.5800
Homogeneity
0.5800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631395
Reference Citation
The crystal structure and related material properties of CaTaTc were obtained from the Materials Project database (MP-ID: mp-631395, 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_CaTaTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54038497
_cell_length_b 4.54038497
_cell_length_c 4.54038497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTaTc
_chemical_formula_sum 'Ca1 Ta1 Tc1'
_cell_volume 66.18552736
_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 0.75000000 0.75000000 0.75000000 1.0
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1.0
