BaSiTc2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631504 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaSiTc2

MP-ID

mp-631504

Elements

Sites

Density

7.6850

g/cm³

Volume

78.09

Å³

Cell a

4.7978

Cell b

4.7978

Cell c

4.7978

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 13)

2θ	d (Å)	I	hkl
22.70	3.9174	11.3	(1,1,1)
26.27	3.3926	10.2	(1,1,0)
37.49	2.3989	100.0	(2,1,1)
44.28	2.0458	5.9	(2,2,1)
46.36	1.9587	3.0	(2,2,2)
54.06	1.6963	17.0	(2,2,0)
59.37	1.5566	2.4	(3,1,1)
61.08	1.5172	3.9	(3,2,1)
67.64	1.3850	34.4	(3,3,2)
72.37	1.3058	1.8	(3,3,3)
79.99	1.1995	10.8	(4,2,2)
84.47	1.1469	1.8	(4,3,2)
85.96	1.1309	2.0	(4,1,1)

Get direct link

Energy Properties

Formation Energy/atom

1.00231

eV/atom

Energy/atom

-6.01409

eV/atom

Energy above Hull

1.2643

eV/atom

Uncorrected Energy

-6.0141

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.221%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4373

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Tc · 0.500

Related Tasks

Related computation task IDs (5)

aaadbinw aaadnvtt aaaduszc aaaethic aaafxfix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631504

Reference Citation

The crystal structure and related material properties of BaSiTc2 were obtained from the Materials Project database (MP-ID: mp-631504, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79778598
_cell_length_b   4.79778598
_cell_length_c   4.79778598
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiTc2
_chemical_formula_sum   'Ba1 Si1 Tc2'
_cell_volume   78.09219226
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link