LaCoTc2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631633 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LaCoTc2

MP-ID

mp-631633

Elements

Sites

Density

9.7448

g/cm³

Volume

67.11

Å³

Cell a

4.5615

Cell b

4.5615

Cell c

4.5615

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
23.89	3.7244	8.5	(1,1,1)
39.51	2.2807	100.0	(2,1,1)
46.70	1.9450	4.4	(2,2,1)
57.11	1.6127	16.6	(2,2,0)
62.79	1.4799	1.9	(3,2,2)
71.67	1.3168	32.9	(3,3,2)
76.77	1.2415	1.5	(3,3,3)
85.07	1.1404	10.4	(4,2,2)
89.98	1.0904	1.6	(4,3,2)

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Energy Properties

Formation Energy/atom

0.63805

eV/atom

Energy/atom

-23.08903

eV/atom

Energy above Hull

0.6568

eV/atom

Uncorrected Energy

-7.6100

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1523

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046970

μB/Å³

Elastic Properties

K_VRH

448.872

GPa

G_VRH

68.240

GPa

Young's Modulus E

194.846

GPa

Poisson Ratio ν

0.428

Pugh Ratio K/G

6.578

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.184

Lame λ

403.379

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-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

3.1924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3436

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1840

Homogeneous Poisson ν

0.4280

Debye Temperature

439.8

Sound Velocity

3,006.9

m/s

Homogeneity

0.4280

Related Tasks

Related computation task IDs (5)

aaadnzan aaadtswm aaadxzbp aaaetfhl aaafjczz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631633

Reference Citation

The crystal structure and related material properties of LaCoTc2 were obtained from the Materials Project database (MP-ID: mp-631633, 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_LaCoTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56144826
_cell_length_b   4.56144826
_cell_length_c   4.56144826
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCoTc2
_chemical_formula_sum   'La1 Co1 Tc2'
_cell_volume   67.11093086
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc2  1  0.75000000  0.75000000  0.75000000  1.0
  Tc  Tc3  1  0.25000000  0.25000000  0.25000000  1.0

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