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Ba2Ca3Tl2(NiO3)4

High-Entropy Materials HEA

MP-ID: mp-1048352 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Ca3Tl2(NiO3)4
MP-ID
mp-1048352
Elements
5
Sites
23
Density
6.4252
g/cm³
Volume
317.99
ų
Cell a
3.8205
Å
Cell b
3.8205
Å
Cell c
21.9535
Å
α Angle
94.99
°
β Angle
94.99
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
4.06 21.7866 100.0 (0,0,1)
8.12 10.8933 5.0 (0,0,2)
12.19 7.2622 1.4 (0,0,3)
16.27 5.4467 2.4 (0,0,4)
20.38 4.3573 1.6 (0,0,5)
25.46 3.4990 6.5 (1,0,2)
27.39 3.2561 19.7 (1,0,3)
27.39 3.2561 19.7 (1,0,-4)
29.79 2.9991 48.8 (1,0,4)
32.56 2.7499 18.5 (1,0,5)
32.89 2.7233 12.1 (0,0,8)
33.16 2.7015 46.4 (1,1,-1)
33.42 2.6809 3.2 (1,1,0)
33.42 2.6809 9.6 (1,1,-2)
34.20 2.6220 1.4 (1,-1,2)
35.63 2.5196 9.2 (1,0,6)
37.14 2.4207 7.3 (0,0,9)
38.95 2.3124 8.8 (1,0,7)
39.24 2.2960 1.5 (1,1,4)
42.47 2.1285 1.3 (1,0,8)
42.47 2.1285 1.3 (1,0,-9)
44.40 2.0402 1.2 (1,1,6)
44.40 2.0402 3.6 (1,-1,7)
47.40 1.9179 13.0 (1,1,7)
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Energy Properties

Formation Energy/atom
-1.85964
eV/atom
Energy/atom
-6.08110
eV/atom
Energy above Hull
0.1953
eV/atom
Uncorrected Energy
-5.2808
eV/atom
Volume/atom
13.83
ų
c/a Ratio
5.7463

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.522
Element Family
Metalloid-Nonmetal
Solute Fraction
0.478
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3341
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0916
J/mol·K
Ω Parameter
2.5847
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.500%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0522
smaller = more stable mixing
VEC
4.522
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.625
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1048352
Reference Citation

The crystal structure and related material properties of Ba2Ca3Tl2(NiO3)4 were obtained from the Materials Project database (MP-ID: mp-1048352, 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_Ba2Ca3Tl2(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82044802
_cell_length_b   3.82044778
_cell_length_c   21.95347421
_cell_angle_alpha   94.99174836
_cell_angle_beta   94.99174873
_cell_angle_gamma   89.99999811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca3Tl2(NiO3)4
_chemical_formula_sum   'Ba2 Ca3 Tl2 Ni4 O12'
_cell_volume   317.99373961
_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  0.15667500  0.15667500  0.31334900  1.0
  Ba  Ba1  1  0.84332500  0.84332500  0.68665100  1.0
  Ca  Ca2  1  0.07429700  0.07429700  0.14859400  1.0
  Ca  Ca3  1  0.92570300  0.92570300  0.85140600  1.0
  Ca  Ca4  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl5  1  0.72340000  0.72340000  0.44680000  1.0
  Tl  Tl6  1  0.27660000  0.27660000  0.55320000  1.0
  Ni  Ni7  1  0.53727000  0.53727000  0.07454000  1.0
  Ni  Ni8  1  0.39015700  0.39015700  0.78031500  1.0
  Ni  Ni9  1  0.60984300  0.60984300  0.21968500  1.0
  Ni  Ni10  1  0.46273000  0.46273000  0.92546000  1.0
  O  O11  1  0.38990000  0.88990000  0.77980000  1.0
  O  O12  1  0.53709300  0.03709300  0.07418600  1.0
  O  O13  1  0.22846800  0.22846800  0.45693700  1.0
  O  O14  1  0.96290700  0.46290700  0.92581400  1.0
  O  O15  1  0.77153200  0.77153200  0.54306300  1.0
  O  O16  1  0.11010000  0.61010000  0.22020000  1.0
  O  O17  1  0.61010000  0.11010000  0.22020000  1.0
  O  O18  1  0.32357300  0.32357300  0.64714600  1.0
  O  O19  1  0.88990000  0.38990000  0.77980000  1.0
  O  O20  1  0.03709300  0.53709300  0.07418600  1.0
  O  O21  1  0.46290700  0.96290700  0.92581400  1.0
  O  O22  1  0.67642700  0.67642700  0.35285400  1.0
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