Ba2TcH6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201939 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2TcH6

MP-ID

mp-3201939

Elements

Sites

Density

4.6591

g/cm³

Volume

134.97

Å³

Cell a

5.7578

Cell b

5.7578

Cell c

5.7578

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

Yes

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 24)

2θ	d (Å)	I	hkl
18.88	4.7012	28.7	(1,0,0)
21.83	4.0714	34.3	(1,1,0)
31.07	2.8789	50.0	(2,1,1)
31.07	2.8789	100.0	(1,2,1)
36.60	2.4551	1.2	(2,1,0)
36.60	2.4551	13.6	(2,2,1)
38.29	2.3506	6.2	(2,0,0)
38.29	2.3506	6.2	(0,2,0)
44.51	2.0357	28.8	(2,2,0)
48.75	1.8681	1.6	(3,1,1)
48.75	1.8681	4.2	(2,3,2)
50.10	1.8208	1.3	(3,2,1)
50.10	1.8208	12.8	(3,1,2)
50.10	1.8208	1.3	(1,-1,2)
55.27	1.6621	4.8	(3,1,0)
55.27	1.6621	33.6	(3,3,2)
55.27	1.6621	19.2	(1,3,0)
58.94	1.5671	3.7	(3,3,1)
64.77	1.4394	3.1	(4,2,2)
64.77	1.4394	9.2	(2,0,-2)
64.77	1.4394	6.1	(2,-2,0)
68.13	1.3764	1.8	(4,3,2)
68.13	1.3764	2.5	(3,-1,1)
69.23	1.3571	1.0	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.45931

eV/atom

Energy/atom

-11.53648

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5365

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

100.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5349

smaller = more stable mixing

VEC

1.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahaepn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201939

Reference Citation

The crystal structure and related material properties of Ba2TcH6 were obtained from the Materials Project database (MP-ID: mp-3201939, 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_Ba2TcH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75775816
_cell_length_b   5.75775713
_cell_length_c   5.75775730
_cell_angle_alpha   59.99999331
_cell_angle_beta   59.99999919
_cell_angle_gamma   59.99999358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcH6
_chemical_formula_sum   'Ba2 Tc1 H6'
_cell_volume   134.97243175
_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  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.78040305  0.78040305  0.21959695  1.0
  H  H4  1  0.21959695  0.78040305  0.21959695  1.0
  H  H5  1  0.78040305  0.21959695  0.21959695  1.0
  H  H6  1  0.21959695  0.21959695  0.78040305  1.0
  H  H7  1  0.78040305  0.21959695  0.78040305  1.0
  H  H8  1  0.21959695  0.78040305  0.78040305  1.0

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