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Ba2Ca2Tl2Ni3O10

High-Entropy Materials HEA

MP-ID: mp-1046512 · Space group: P1 (#1)

Basic Information

Formula
Ba2Ca2Tl2Ni3O10
MP-ID
mp-1046512
Elements
5
Sites
19
Density
6.4923
g/cm³
Volume
281.26
ų
Cell a
3.8518
Å
Cell b
3.9090
Å
Cell c
18.8685
Å
α Angle
95.78
°
β Angle
95.66
°
γ Angle
89.98
°
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
4.73 18.6801 100.0 (0,0,1)
9.47 9.3400 3.7 (0,0,2)
14.22 6.2267 2.9 (0,0,3)
19.00 4.6700 3.9 (0,0,4)
25.69 3.4678 7.8 (0,1,2)
25.75 3.4594 9.1 (0,1,-3)
25.99 3.4285 6.0 (1,0,2)
26.06 3.4188 9.9 (1,0,-3)
28.26 3.1580 22.4 (0,1,3)
28.34 3.1492 23.2 (0,1,-4)
28.53 3.1285 20.2 (1,0,3)
28.63 3.1182 22.7 (1,0,-4)
28.67 3.1133 1.2 (0,0,6)
31.39 2.8500 13.3 (0,1,4)
31.48 2.8416 10.7 (0,1,-5)
31.63 2.8284 14.7 (1,0,4)
31.75 2.8187 8.3 (1,0,-5)
32.63 2.7442 32.7 (1,1,-1)
32.65 2.7431 33.3 (1,-1,0)
32.97 2.7168 6.9 (1,1,0)
33.00 2.7141 5.4 (1,-1,1)
33.01 2.7138 3.2 (1,-1,-1)
33.01 2.7133 2.2 (1,1,-2)
33.58 2.6686 20.3 (0,0,7)
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Energy Properties

Formation Energy/atom
-1.84286
eV/atom
Energy/atom
-6.02244
eV/atom
Energy above Hull
0.1685
eV/atom
Uncorrected Energy
-5.2597
eV/atom
Volume/atom
14.80
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
0.1149
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.000410
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.526
Element Family
Metalloid-Nonmetal
Solute Fraction
0.474
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3402
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1424
J/mol·K
Ω Parameter
3.2015
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.939%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0540
smaller = more stable mixing
VEC
4.421
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.036
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8327
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1046512
Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-1046512, 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_Ba2Ca2Tl2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85180000
_cell_length_b   3.90897733
_cell_length_c   18.86846139
_cell_angle_alpha   95.77984540
_cell_angle_beta   95.66330515
_cell_angle_gamma   89.97653336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Ni3 O10'
_cell_volume   281.25792088
_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  0.83593800  0.90507100  0.71880200  1.0
  Ba  Ba1  1  0.16679200  0.20464400  0.28185200  1.0
  Ca  Ca2  1  0.06312200  0.11981400  0.08779100  1.0
  Ca  Ca3  1  0.93577400  0.01377200  0.91289100  1.0
  Tl  Tl4  1  0.27798800  0.35828600  0.56287300  1.0
  Tl  Tl5  1  0.72828400  0.79987500  0.43780700  1.0
  Ni  Ni6  1  0.61259400  0.65697300  0.17232700  1.0
  Ni  Ni7  1  0.38761900  0.46615700  0.82888800  1.0
  Ni  Ni8  1  0.49104200  0.57556300  0.00185100  1.0
  O  O9  1  0.11518600  0.65868300  0.17737800  1.0
  O  O10  1  0.68694500  0.71643300  0.32714400  1.0
  O  O11  1  0.60945300  0.15503200  0.16869500  1.0
  O  O12  1  0.23332300  0.18048700  0.45161300  1.0
  O  O13  1  0.48124800  0.07225900  0.99356800  1.0
  O  O14  1  0.38349400  0.96328200  0.82240100  1.0
  O  O15  1  0.31847900  0.37543000  0.67341800  1.0
  O  O16  1  0.88959200  0.47065100  0.83424700  1.0
  O  O17  1  0.77280500  0.72574800  0.54889900  1.0
  O  O18  1  0.99235800  0.58075300  0.00659300  1.0
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