Ba6ScTc5O18

High-Entropy Materials HEA

MP-ID: mp-3296893 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ba6ScTc5O18

MP-ID

mp-3296893

Elements

Sites

Density

6.6474

g/cm³

Volume

411.40

Å³

Cell a

5.8197

Cell b

5.8197

Cell c

14.0259

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
6.30	14.0259	4.6	(0,0,0,1)
12.62	7.0129	1.6	(0,0,0,2)
17.60	5.0400	1.3	(1,0,-1,0)
18.71	4.7431	2.8	(0,1,-1,1)
18.71	4.7431	5.6	(1,0,-1,1)
21.71	4.0927	2.9	(1,0,-1,2)
25.40	3.5065	1.7	(0,0,0,4)
26.00	3.4276	27.1	(1,0,-1,3)
26.00	3.4276	13.6	(1,-1,0,3)
30.73	2.9099	100.0	(1,1,-2,0)
30.73	2.9099	50.0	(2,-1,-1,0)
31.07	2.8784	80.9	(1,0,-1,4)
33.34	2.6877	1.0	(2,-1,-1,2)
36.66	2.4511	21.6	(1,0,-1,5)
37.94	2.3716	5.9	(2,0,-2,2)
37.94	2.3716	2.9	(2,-2,0,2)
38.51	2.3377	4.7	(0,0,0,6)
40.28	2.2392	1.9	(2,-1,-1,4)
40.67	2.2183	20.8	(2,0,-2,3)
40.67	2.2183	10.4	(2,-2,0,3)
44.26	2.0464	49.7	(2,0,-2,4)
48.56	1.8747	10.2	(2,0,-2,5)
48.56	1.8747	5.1	(2,-2,0,5)
48.92	1.8620	17.3	(1,0,-1,7)

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Energy Properties

Formation Energy/atom

-2.50471

eV/atom

Energy/atom

-16.09554

eV/atom

Energy above Hull

0.0367

eV/atom

Uncorrected Energy

-16.0955

eV/atom

Volume/atom

13.71

Å³

c/a Ratio

2.4101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9704

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0404

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6497

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0682

smaller = more stable mixing

VEC

3.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7505

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296893

Reference Citation

The crystal structure and related material properties of Ba6ScTc5O18 were obtained from the Materials Project database (MP-ID: mp-3296893, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba6ScTc5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81972220
_cell_length_b   5.81972290
_cell_length_c   14.02587839
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6ScTc5O18
_chemical_formula_sum   'Ba6 Sc1 Tc5 O18'
_cell_volume   411.40096264
_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  0.66666700  0.33333300  0.59118863  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.40881137  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.90936292  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.24890629  1.0
  Ba  Ba4  1  0.33333300  0.66666700  0.09063708  1.0
  Ba  Ba5  1  0.00000000  0.00000000  0.75109371  1.0
  Sc  Sc6  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc7  1  0.33333300  0.66666700  0.66367220  1.0
  Tc  Tc8  1  0.66666700  0.33333300  0.16045367  1.0
  Tc  Tc9  1  0.33333300  0.66666700  0.83954633  1.0
  Tc  Tc10  1  0.66666700  0.33333300  0.33632780  1.0
  Tc  Tc11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.82817773  0.17182227  0.41408015  1.0
  O  O13  1  0.83420660  0.66841420  0.08108354  1.0
  O  O14  1  0.65635646  0.82817773  0.58591985  1.0
  O  O15  1  0.83420660  0.16579340  0.08108354  1.0
  O  O16  1  0.16579340  0.33158580  0.91891646  1.0
  O  O17  1  0.82817773  0.65635646  0.41408015  1.0
  O  O18  1  0.50806859  0.49193141  0.24712698  1.0
  O  O19  1  0.34364354  0.17182227  0.41408015  1.0
  O  O20  1  0.16579340  0.83420660  0.91891646  1.0
  O  O21  1  0.50806859  0.01613718  0.24712698  1.0
  O  O22  1  0.17182227  0.82817773  0.58591985  1.0
  O  O23  1  0.49193141  0.98386282  0.75287302  1.0
  O  O24  1  0.01613718  0.50806859  0.75287302  1.0
  O  O25  1  0.49193141  0.50806859  0.75287302  1.0
  O  O26  1  0.17182227  0.34364354  0.58591985  1.0
  O  O27  1  0.66841420  0.83420660  0.91891646  1.0
  O  O28  1  0.98386282  0.49193141  0.24712698  1.0
  O  O29  1  0.33158580  0.16579340  0.08108354  1.0

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