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Ba(SeO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105447 · Space group: P-1 (#2)

Basic Information

Formula
Ba(SeO3)2
MP-ID
mp-1105447
Elements
3
Sites
18
Density
4.2034
g/cm³
Volume
309.12
ų
Cell a
5.3043
Å
Cell b
8.6137
Å
Cell c
7.9321
Å
α Angle
62.09
°
β Angle
77.34
°
γ Angle
76.79
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.75 7.5300 14.4 (0,1,0)
12.74 6.9494 8.3 (0,0,1)
12.99 6.8167 34.3 (0,1,1)
18.78 4.7263 3.2 (1,1,1)
19.49 4.5543 79.1 (1,1,0)
20.16 4.4055 1.8 (1,0,1)
20.86 4.2576 36.1 (0,1,-1)
21.33 4.1664 41.9 (0,2,1)
22.38 3.9728 72.6 (1,-1,0)
22.88 3.8871 20.8 (1,0,-1)
22.99 3.8686 84.2 (0,1,2)
24.09 3.6941 11.8 (1,2,1)
24.31 3.6620 5.4 (1,-1,-1)
25.62 3.4766 100.0 (1,1,2)
25.64 3.4747 59.3 (0,0,2)
26.15 3.4083 10.6 (0,2,2)
27.21 3.2779 16.4 (1,1,-1)
27.28 3.2695 81.7 (1,2,0)
27.28 3.2694 15.1 (1,-1,1)
27.41 3.2543 3.8 (1,2,2)
29.12 3.0669 21.8 (1,0,2)
30.74 2.9083 21.8 (1,-2,-1)
31.48 2.8416 65.3 (1,-2,0)
31.62 2.8296 7.3 (0,2,-1)
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Energy Properties

Formation Energy/atom
-0.88356
eV/atom
Energy/atom
-5.17229
eV/atom
Energy above Hull
0.9386
eV/atom
Uncorrected Energy
-5.0650
eV/atom
Volume/atom
17.17
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0812
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000260
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
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
55.617%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8167
smaller = more stable mixing
VEC
3.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.352
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105447
Reference Citation

The crystal structure and related material properties of Ba(SeO3)2 were obtained from the Materials Project database (MP-ID: mp-1105447, 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
Raw CIF Data
# generated using pymatgen
data_Ba(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30426815
_cell_length_b   8.61370154
_cell_length_c   7.93213685
_cell_angle_alpha   62.08577907
_cell_angle_beta   77.34278105
_cell_angle_gamma   76.79483040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(SeO3)2
_chemical_formula_sum   'Ba2 Se4 O12'
_cell_volume   309.11761767
_cell_formula_units_Z   2
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  0.18984900  0.16306000  0.08745400  1.0
  Ba  Ba1  1  0.81015100  0.83694000  0.91254600  1.0
  Se  Se2  1  0.65981500  0.84855500  0.43758100  1.0
  Se  Se3  1  0.34018500  0.15144500  0.56241900  1.0
  Se  Se4  1  0.76206500  0.50647400  0.48420600  1.0
  Se  Se5  1  0.23793500  0.49352600  0.51579400  1.0
  O  O6  1  0.55389700  0.35035800  0.17731900  1.0
  O  O7  1  0.44610300  0.64964200  0.82268100  1.0
  O  O8  1  0.74399400  0.44195600  0.09226200  1.0
  O  O9  1  0.25600600  0.55804400  0.90773700  1.0
  O  O10  1  0.76388000  0.32669700  0.74617500  1.0
  O  O11  1  0.23612000  0.67330300  0.25382500  1.0
  O  O12  1  0.59660500  0.20009500  0.79368500  1.0
  O  O13  1  0.40339500  0.79990500  0.20631500  1.0
  O  O14  1  0.76326300  0.97719600  0.20047700  1.0
  O  O15  1  0.23673700  0.02280400  0.79952300  1.0
  O  O16  1  0.11246600  0.16250100  0.43773700  1.0
  O  O17  1  0.88753400  0.83749900  0.56226300  1.0
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