Al2Tc3B2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201976 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Al2Tc3B2

MP-ID

mp-3201976

Elements

Sites

Density

7.6551

g/cm³

Volume

80.17

Å³

Cell a

8.8596

Cell b

8.8596

Cell c

3.0402

α Angle

90.00

β Angle

90.00

γ Angle

160.37

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.13	8.7299	4.8	(1,-1,0)
20.35	4.3649	7.9	(2,-2,0)
29.38	3.0402	66.2	(0,0,1)
30.02	2.9764	43.8	(1,0,0)
30.73	2.9100	51.7	(3,-3,0)
31.15	2.8711	3.3	(1,-1,1)
33.42	2.6810	13.4	(2,-1,0)
36.00	2.4947	8.3	(2,-2,1)
39.44	2.2845	97.7	(3,-2,0)
41.37	2.1825	6.3	(4,-4,0)
42.50	2.1268	100.0	(1,0,1)
43.03	2.1022	99.0	(3,-3,1)
45.09	2.0108	15.4	(2,-1,1)
47.26	1.9233	15.0	(4,-3,0)
49.94	1.8264	58.0	(3,-2,1)
51.55	1.7729	1.7	(4,-4,1)
52.40	1.7460	8.5	(5,-5,0)
56.37	1.6323	1.3	(5,-4,0)
60.95	1.5201	20.5	(0,0,2)
61.22	1.5141	5.3	(5,-5,1)
61.39	1.5103	20.0	(1,1,0)
63.99	1.4550	8.5	(6,-6,0)
66.55	1.4051	8.2	(6,-5,0)
66.55	1.4051	8.2	(5,-6,0)

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Energy Properties

Formation Energy/atom

-0.48702

eV/atom

Energy/atom

-15.63714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6371

eV/atom

Volume/atom

11.45

Å³

c/a Ratio

0.3432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

5.4377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.701%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1667

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.429

Related Tasks

Related computation task IDs (1)

aaahaeqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201976

Reference Citation

The crystal structure and related material properties of Al2Tc3B2 were obtained from the Materials Project database (MP-ID: mp-3201976, 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_Al2Tc3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85955773
_cell_length_b   8.85955769
_cell_length_c   3.04021277
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.36930304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Tc3B2
_chemical_formula_sum   'Al2 Tc3 B2'
_cell_volume   80.16979524
_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  0.41776452  0.58223548  0.50000000  1.0
  Al  Al1  1  0.58223548  0.41776452  0.50000000  1.0
  Tc  Tc2  1  0.17979792  0.82020208  0.00000000  1.0
  Tc  Tc3  1  0.82020208  0.17979792  0.00000000  1.0
  Tc  Tc4  1  0.00000000  0.00000000  0.00000000  1.0
  B  B5  1  0.27937514  0.72062486  0.50000000  1.0
  B  B6  1  0.72062486  0.27937514  0.50000000  1.0

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