AlTc2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631582 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

AlTc2Pb

MP-ID

mp-631582

Elements

Sites

Density

10.3805

g/cm³

Volume

68.82

Å³

Cell a

4.5997

Cell b

4.5997

Cell c

4.5997

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 12)

2θ	d (Å)	I	hkl
23.69	3.7557	20.4	(1,1,1)
27.42	3.2525	21.1	(1,1,0)
39.17	2.2999	100.0	(2,1,1)
46.29	1.9613	11.1	(2,2,1)
48.48	1.8778	6.3	(2,2,2)
56.59	1.6263	17.1	(2,2,0)
62.21	1.4924	4.8	(3,2,2)
64.01	1.4546	8.4	(3,2,1)
70.98	1.3278	34.7	(3,3,2)
76.02	1.2519	3.7	(3,3,3)
84.20	1.1499	11.2	(4,2,2)
89.03	1.0996	4.0	(4,2,1)

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Energy Properties

Formation Energy/atom

0.50111

eV/atom

Energy/atom

-28.23553

eV/atom

Energy above Hull

0.8518

eV/atom

Uncorrected Energy

-6.5039

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

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

13.8180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2570

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.000

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

Related Tasks

Related computation task IDs (5)

aaaddpwr aaadnybv aaadwpid aaaetfvz aaafsllh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631582

Reference Citation

The crystal structure and related material properties of AlTc2Pb were obtained from the Materials Project database (MP-ID: mp-631582, 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_AlTc2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59973951
_cell_length_b   4.59973951
_cell_length_c   4.59973951
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2Pb
_chemical_formula_sum   'Al1 Tc2 Pb1'
_cell_volume   68.81525371
_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
  Al  Al0  1  0.75000000  0.75000000  0.75000000  1.0
  Tc  Tc1  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb3  1  0.50000000  0.50000000  0.50000000  1.0

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