Ba8Sc3(SbO6)4

High-Entropy Materials HEA

MP-ID: mp-3297289 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba8Sc3(SbO6)4

MP-ID

mp-3297289

Elements

Sites

Density

6.1111

g/cm³

Volume

571.85

Å³

Cell a

8.2813

Cell b

8.2813

Cell c

10.1892

α Angle

113.98

β Angle

113.98

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Yes

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.52	4.7921	15.1	(1,-1,1)
18.52	4.7921	5.0	(1,1,-2)
21.31	4.1692	2.0	(0,0,2)
21.46	4.1407	1.9	(2,0,-1)
21.46	4.1407	1.9	(0,2,-1)
24.62	3.6154	2.0	(2,-1,0)
28.86	3.0939	1.4	(1,0,2)
30.43	2.9379	100.0	(2,0,1)
30.53	2.9279	24.7	(2,-2,0)
30.53	2.9279	24.7	(2,2,-2)
32.89	2.7234	1.8	(3,0,-1)
35.76	2.5110	3.1	(1,-1,3)
35.94	2.4985	4.1	(3,-1,0)
35.94	2.4985	2.5	(3,1,-3)
37.54	2.3961	11.7	(2,-2,2)
37.54	2.3961	3.9	(2,2,-4)
43.41	2.0846	16.0	(0,0,4)
43.72	2.0703	31.4	(4,0,-2)
47.71	1.9060	1.7	(3,-1,2)
48.10	1.8917	1.2	(3,-2,2)
48.92	1.8620	1.2	(2,0,3)
54.00	1.6982	14.0	(2,-2,4)
54.00	1.6982	4.7	(2,2,-6)
54.20	1.6923	4.6	(4,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.65819

eV/atom

Energy/atom

-15.28276

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2828

eV/atom

Volume/atom

14.66

Å³

c/a Ratio

1.2304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0546

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7679

J/mol·K

Ω Parameter

3.6903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.314%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0877

smaller = more stable mixing

VEC

3.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7607

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297289

Reference Citation

The crystal structure and related material properties of Ba8Sc3(SbO6)4 were obtained from the Materials Project database (MP-ID: mp-3297289, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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_Ba8Sc3(SbO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28131803
_cell_length_b   8.28131735
_cell_length_c   10.18919578
_cell_angle_alpha   113.97746339
_cell_angle_beta   113.97746259
_cell_angle_gamma   90.00000900
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8Sc3(SbO6)4
_chemical_formula_sum   'Ba8 Sc3 Sb4 O24'
_cell_volume   571.85220723
_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  0.64078209  0.11700944  0.75779153  1.0
  Ba  Ba1  1  0.64078209  0.64078209  0.75779153  1.0
  Ba  Ba2  1  0.88299056  0.35921791  0.24220847  1.0
  Ba  Ba3  1  0.35921791  0.35921791  0.24220847  1.0
  Ba  Ba4  1  0.11700944  0.11700944  0.75779153  1.0
  Ba  Ba5  1  0.35921791  0.88299056  0.24220847  1.0
  Ba  Ba6  1  0.88299056  0.88299056  0.24220847  1.0
  Ba  Ba7  1  0.11700944  0.64078209  0.75779153  1.0
  Sc  Sc8  1  0.75000000  0.25000000  0.50000000  1.0
  Sc  Sc9  1  0.25000000  0.75000000  0.50000000  1.0
  Sc  Sc10  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb11  1  0.25815346  0.25815346  0.51630691  1.0
  Sb  Sb12  1  0.74184654  0.74184654  0.48369309  1.0
  Sb  Sb13  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.75606626  0.50000000  1.00000000  1.0
  O  O16  1  0.62480301  0.62480301  0.24960601  1.0
  O  O17  1  0.01193334  0.25548047  0.51096294  1.0
  O  O18  1  0.98806666  0.74451953  0.48903706  1.0
  O  O19  1  0.25548147  0.01193334  0.51096294  1.0
  O  O20  1  0.24393374  0.50000000  0.00000000  1.0
  O  O21  1  0.12253801  0.62253801  0.24507602  1.0
  O  O22  1  0.00000000  0.26799568  1.00000000  1.0
  O  O23  1  0.74451853  0.98806666  0.48903706  1.0
  O  O24  1  0.50000000  0.75606626  1.00000000  1.0
  O  O25  1  0.87746199  0.37746199  0.75492398  1.0
  O  O26  1  0.74451853  0.50097040  0.48903706  1.0
  O  O27  1  0.49902960  0.25548047  0.51096294  1.0
  O  O28  1  0.37519699  0.37519699  0.75039399  1.0
  O  O29  1  1.00000000  0.73200432  0.00000000  1.0
  O  O30  1  0.50000000  0.24393374  0.00000000  1.0
  O  O31  1  0.26799568  0.00000000  1.00000000  1.0
  O  O32  1  0.25548147  0.49902960  0.51096294  1.0
  O  O33  1  0.85824029  0.85824029  0.71648157  1.0
  O  O34  1  0.37746199  0.87746199  0.75492398  1.0
  O  O35  1  0.14175971  0.14175971  0.28351843  1.0
  O  O36  1  0.73200432  1.00000000  0.00000000  1.0
  O  O37  1  0.50097040  0.74451953  0.48903706  1.0
  O  O38  1  0.62253801  0.12253801  0.24507602  1.0

Get direct link