Navigation

HEAS Data Platform · Materials Science Database

BaTl(WO3)2

High-Entropy Materials HEA

MP-ID: mp-1046939 · Space group: P1 (#1)

Basic Information

Formula
BaTl(WO3)2
MP-ID
mp-1046939
Elements
4
Sites
20
Density
7.8173
g/cm³
Volume
342.16
ų
Cell a
3.8906
Å
Cell b
3.8917
Å
Cell c
22.7630
Å
α Angle
94.86
°
β Angle
94.86
°
γ Angle
90.11
°
Space Group
P1
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
3.91 22.5986 33.8 (0,0,1)
11.75 7.5329 28.4 (0,0,3)
15.69 5.6497 5.9 (0,0,4)
19.64 4.5197 7.9 (0,0,5)
22.94 3.8775 44.6 (0,1,0)
22.94 3.8771 45.2 (0,1,-1)
22.94 3.8764 44.1 (1,0,0)
22.94 3.8761 45.6 (1,0,-1)
23.61 3.7685 4.1 (0,1,1)
23.62 3.7675 3.5 (1,0,1)
23.62 3.7674 3.8 (0,1,-2)
23.62 3.7665 4.4 (1,0,-2)
23.62 3.7664 19.7 (0,0,6)
24.90 3.5752 1.4 (0,1,2)
24.91 3.5743 1.6 (1,0,2)
24.92 3.5737 1.5 (0,1,-3)
24.92 3.5729 1.2 (1,0,-3)
26.74 3.3339 25.7 (0,1,3)
26.75 3.3331 24.7 (1,0,3)
26.75 3.3322 25.5 (0,1,-4)
26.76 3.3316 26.5 (1,0,-4)
27.63 3.2284 33.8 (0,0,7)
29.02 3.0770 38.0 (0,1,4)
29.03 3.0764 37.8 (1,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.78497
eV/atom
Energy/atom
-7.77442
eV/atom
Energy above Hull
0.4635
eV/atom
Uncorrected Energy
-6.4746
eV/atom
Volume/atom
17.11
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.1669
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006330
μB/ų

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
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
2.7998
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.174%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8879
smaller = more stable mixing
VEC
4.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.006
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1046939
Reference Citation

The crystal structure and related material properties of BaTl(WO3)2 were obtained from the Materials Project database (MP-ID: mp-1046939, 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_BaTl(WO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89057100
_cell_length_b   3.89165078
_cell_length_c   22.76302248
_cell_angle_alpha   94.86016289
_cell_angle_beta   94.86240650
_cell_angle_gamma   90.11454303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl(WO3)2
_chemical_formula_sum   'Ba2 Tl2 W4 O12'
_cell_volume   342.15936488
_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  0.16947400  0.16291300  0.32675100  1.0
  Ba  Ba1  1  0.83648300  0.83816900  0.67287700  1.0
  Tl  Tl2  1  0.72457200  0.71822600  0.45120200  1.0
  Tl  Tl3  1  0.27185100  0.26569200  0.54796200  1.0
  W  W4  1  0.54372900  0.54116200  0.08220400  1.0
  W  W5  1  0.39079500  0.39366900  0.78492800  1.0
  W  W6  1  0.61413100  0.60769800  0.21521500  1.0
  W  W7  1  0.45775000  0.46002600  0.91852400  1.0
  O  O8  1  0.89091700  0.39295100  0.78577800  1.0
  O  O9  1  0.04176300  0.53983400  0.07948000  1.0
  O  O10  1  0.21087800  0.22695400  0.44040900  1.0
  O  O11  1  0.45895900  0.96119500  0.92104600  1.0
  O  O12  1  0.77168100  0.79088100  0.55907200  1.0
  O  O13  1  0.61466100  0.10719800  0.21464100  1.0
  O  O14  1  0.11448500  0.60716600  0.21548000  1.0
  O  O15  1  0.34741100  0.34962500  0.69600600  1.0
  O  O16  1  0.38948200  0.89324200  0.78504800  1.0
  O  O17  1  0.54176300  0.04050500  0.08086600  1.0
  O  O18  1  0.95842000  0.46057500  0.91973000  1.0
  O  O19  1  0.65863200  0.65187000  0.30427500  1.0
Get direct link