Ba4DyTcO8

High-Entropy Materials HEA

MP-ID: mp-3247446 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4DyTcO8

MP-ID

mp-3247446

Elements

Sites

Density

6.5832

g/cm³

Volume

236.55

Å³

Cell a

7.4231

Cell b

7.4231

Cell c

5.9069

α Angle

90.00

β Angle

90.00

γ Angle

133.38

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
12.99	6.8173	9.2	(1,-1,0)
26.14	3.4087	1.8	(2,-2,0)
29.08	3.0707	100.0	(2,-1,1)
30.26	2.9534	29.9	(0,0,2)
30.43	2.9371	29.4	(1,1,0)
39.50	2.2815	9.4	(3,-2,1)
39.66	2.2724	13.8	(3,-3,0)
40.41	2.2321	3.6	(2,-2,2)
40.54	2.2251	3.6	(3,-1,0)
43.45	2.0826	29.1	(1,1,2)
45.54	1.9917	1.4	(2,0,2)
50.69	1.8010	9.5	(3,-3,2)
50.80	1.7973	4.7	(2,-4,0)
50.80	1.7973	4.7	(4,-2,0)
51.42	1.7772	1.2	(3,-1,2)
51.82	1.7644	1.8	(4,-3,1)
53.03	1.7269	18.9	(2,-1,3)
53.25	1.7203	18.7	(3,0,1)
53.79	1.7043	2.7	(4,-4,0)
60.06	1.5405	2.7	(3,-2,3)
60.26	1.5358	1.3	(1,-4,1)
60.26	1.5358	1.3	(4,-1,1)
60.28	1.5354	15.1	(4,-2,2)
62.94	1.4767	4.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.84607

eV/atom

Energy/atom

-17.96929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9693

eV/atom

Volume/atom

16.90

Å³

c/a Ratio

0.7957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1769

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247446

Reference Citation

The crystal structure and related material properties of Ba4DyTcO8 were obtained from the Materials Project database (MP-ID: mp-3247446, 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_Ba4DyTcO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42311658
_cell_length_b   7.42311685
_cell_length_c   5.90684607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.38392417
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4DyTcO8
_chemical_formula_sum   'Ba4 Dy1 Tc1 O8'
_cell_volume   236.55039830
_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  0.35360299  0.64639701  0.00000000  1.0
  Ba  Ba1  1  0.85155455  0.14844545  0.50000000  1.0
  Ba  Ba2  1  0.14844545  0.85155455  0.50000000  1.0
  Ba  Ba3  1  0.64639701  0.35360299  0.00000000  1.0
  Dy  Dy4  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26472519  0.26472519  0.73041651  1.0
  O  O7  1  0.73527481  0.73527481  0.26958349  1.0
  O  O8  1  0.73527481  0.73527481  0.73041651  1.0
  O  O9  1  0.26472519  0.26472519  0.26958349  1.0
  O  O10  1  0.16478608  0.83521392  0.00000000  1.0
  O  O11  1  0.64987885  0.35012115  0.50000000  1.0
  O  O12  1  0.35012115  0.64987885  0.50000000  1.0
  O  O13  1  0.83521392  0.16478608  0.00000000  1.0

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