Tc5B2W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202275 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tc5B2W

MP-ID

mp-3202275

Elements

Sites

Density

11.8138

g/cm³

Volume

97.75

Å³

Cell a

4.8137

Cell b

4.8137

Cell c

7.2108

α Angle

90.00

β Angle

90.00

γ Angle

144.19

Space Group

Amm2

Point Group

mm2

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
12.27	7.2108	12.8	(0,0,1)
19.38	4.5806	9.3	(1,-1,0)
23.00	3.8664	9.4	(1,-1,1)
31.58	2.8331	22.6	(1,-1,2)
34.18	2.6233	38.8	(1,0,1)
39.34	2.2903	25.2	(2,-2,0)
40.65	2.2194	100.0	(1,0,2)
41.36	2.1828	23.9	(2,-2,1)
42.47	2.1284	67.7	(1,-1,3)
42.54	2.1252	17.8	(2,-1,0)
42.54	2.1252	17.8	(1,-2,0)
44.44	2.0385	24.3	(2,-1,1)
44.44	2.0385	24.3	(1,-2,1)
47.00	1.9332	10.3	(2,-2,2)
49.81	1.8308	6.3	(2,-1,2)
49.81	1.8308	6.3	(1,-2,2)
49.88	1.8283	7.9	(1,0,3)
50.64	1.8027	8.4	(0,0,4)
54.72	1.6775	2.7	(1,-1,4)
55.41	1.6581	2.9	(2,-2,3)
57.92	1.5921	2.1	(2,-1,3)
61.03	1.5183	3.3	(1,0,4)
61.03	1.5183	3.3	(0,1,4)
62.14	1.4938	4.2	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.29742

eV/atom

Energy/atom

-24.78290

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7829

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.4980

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

3.4169

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1510

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Interstitial Alloy

Matrix Element

Tc · 0.625

Related Tasks

Related computation task IDs (1)

aaahafcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202275

Reference Citation

The crystal structure and related material properties of Tc5B2W were obtained from the Materials Project database (MP-ID: mp-3202275, 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_Tc5B2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81369425
_cell_length_b   4.81369376
_cell_length_c   7.21078077
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.19346065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc5B2W
_chemical_formula_sum   'Tc5 B2 W1'
_cell_volume   97.75352213
_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
  Tc  Tc0  1  0.86168622  0.13831378  0.44439032  1.0
  Tc  Tc1  1  0.13718562  0.86281438  0.55572717  1.0
  Tc  Tc2  1  0.86168622  0.13831378  0.05560968  1.0
  Tc  Tc3  1  0.13718562  0.86281438  0.94427283  1.0
  Tc  Tc4  1  0.42733830  0.57266170  0.75000000  1.0
  B  B5  1  0.26411549  0.73588451  0.25000000  1.0
  B  B6  1  0.74032603  0.25967397  0.75000000  1.0
  W  W7  1  0.57047448  0.42952552  0.25000000  1.0

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