BaTl(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-1046932 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

BaTl(NiO3)2

MP-ID

mp-1046932

Elements

Sites

Density

5.9653

g/cm³

Volume

309.04

Å³

Cell a

3.6653

Cell b

3.6653

Cell c

23.1320

α Angle

85.75

β Angle

85.75

γ Angle

90.29

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
3.84	23.0042	100.0	(0,0,1)
7.69	11.5021	1.7	(0,0,2)
15.41	5.7511	1.5	(0,0,4)
19.29	4.6009	1.2	(0,0,5)
24.35	3.6550	1.1	(1,0,0)
24.37	3.6522	1.1	(1,0,1)
26.22	3.3994	1.1	(1,0,3)
27.81	3.2077	9.8	(1,0,-3)
27.93	3.1945	10.0	(1,0,4)
29.93	2.9855	9.5	(1,0,-4)
30.07	2.9719	9.3	(1,0,5)
31.10	2.8755	7.2	(0,0,8)
32.40	2.7632	2.0	(1,0,-5)
32.56	2.7500	1.7	(1,0,6)
34.52	2.5983	6.3	(1,-1,0)
34.70	2.5851	6.2	(1,1,1)
34.75	2.5819	3.4	(1,-1,1)
34.90	2.5708	1.8	(1,1,0)
34.95	2.5670	1.6	(1,1,2)
35.11	2.5560	2.8	(0,0,9)
38.17	2.3579	1.2	(1,0,-7)
38.36	2.3467	1.3	(1,0,8)
47.11	1.9290	1.9	(1,1,-7)
47.14	1.9279	3.9	(1,-1,8)

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Energy Properties

Formation Energy/atom

-0.95998

eV/atom

Energy/atom

-5.51383

eV/atom

Energy above Hull

0.4694

eV/atom

Uncorrected Energy

-4.5934

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

6.3112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.3254

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030180

μB/Å³

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

5.4202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9474

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.896

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachovf aaadrxmh aaadyyfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046932

Reference Citation

The crystal structure and related material properties of BaTl(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-1046932, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BaTl(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66525956
_cell_length_b   3.66525956
_cell_length_c   23.13204020
_cell_angle_alpha   85.75404329
_cell_angle_beta   85.75404329
_cell_angle_gamma   90.29157161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl(NiO3)2
_chemical_formula_sum   'Ba2 Tl2 Ni4 O12'
_cell_volume   309.03785458
_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  0.84090800  0.84163100  0.81241500  1.0
  Ba  Ba1  1  0.15836900  0.15909200  0.18758500  1.0
  Tl  Tl2  1  0.27887100  0.27253000  0.94723100  1.0
  Tl  Tl3  1  0.72747000  0.72112900  0.05276900  1.0
  Ni  Ni4  1  0.46475200  0.45461100  0.57406900  1.0
  Ni  Ni5  1  0.61025200  0.61025600  0.28927000  1.0
  Ni  Ni6  1  0.38974400  0.38974800  0.71073000  1.0
  Ni  Ni7  1  0.54538900  0.53524800  0.42593100  1.0
  O  O8  1  0.62144200  0.11816200  0.27234700  1.0
  O  O9  1  0.46478400  0.95496400  0.57351600  1.0
  O  O10  1  0.76263300  0.77408300  0.96135100  1.0
  O  O11  1  0.04503600  0.53521600  0.42648400  1.0
  O  O12  1  0.22591700  0.23736700  0.03864900  1.0
  O  O13  1  0.88183800  0.37855800  0.72765300  1.0
  O  O14  1  0.38648200  0.89061500  0.72503200  1.0
  O  O15  1  0.68345900  0.68142000  0.14149000  1.0
  O  O16  1  0.10938500  0.61351800  0.27496800  1.0
  O  O17  1  0.96428200  0.45467100  0.57484700  1.0
  O  O18  1  0.54532900  0.03571800  0.42515300  1.0
  O  O19  1  0.31858000  0.31654100  0.85851000  1.0

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