Ba2YTlCo2O7

High-Entropy Materials HEA

MP-ID: mp-1046353 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2YTlCo2O7

MP-ID

mp-1046353

Elements

Sites

Density

6.8091

g/cm³

Volume

194.56

Å³

Cell a

3.9294

Cell b

12.6022

Cell c

3.9291

α Angle

90.03

β Angle

90.17

γ Angle

89.94

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
7.01	12.6022	33.3	(0,1,0)
14.06	6.3011	2.7	(0,2,0)
21.15	4.2007	1.8	(0,3,0)
23.71	3.7523	9.6	(1,1,0)
23.72	3.7516	9.6	(0,1,-1)
23.72	3.7504	9.3	(0,1,1)
23.73	3.7502	9.3	(1,-1,0)
26.73	3.3357	26.7	(1,2,0)
26.73	3.3348	26.6	(0,2,-1)
26.75	3.3332	26.0	(0,2,1)
26.75	3.3327	26.0	(1,-2,0)
28.33	3.1506	19.3	(0,4,0)
31.15	2.8710	71.9	(1,3,0)
31.16	2.8703	71.9	(0,3,-1)
31.18	2.8687	72.6	(0,3,1)
31.18	2.8682	72.6	(1,-3,0)
32.17	2.7824	100.0	(1,0,-1)
32.27	2.7744	99.2	(1,0,1)
32.96	2.7176	6.7	(1,1,-1)
32.98	2.7164	7.4	(1,-1,-1)
33.06	2.7097	7.0	(1,1,1)
33.06	2.7093	7.0	(1,-1,1)
35.62	2.5204	43.7	(0,5,0)
36.54	2.4592	4.0	(1,4,0)

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Energy Properties

Formation Energy/atom

-2.22449

eV/atom

Energy/atom

-6.96457

eV/atom

Energy above Hull

0.0849

eV/atom

Uncorrected Energy

-6.3427

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1771

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

4.6858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0580

smaller = more stable mixing

VEC

4.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.476

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnxo aaacvgwb aaaduplg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046353

Reference Citation

The crystal structure and related material properties of Ba2YTlCo2O7 were obtained from the Materials Project database (MP-ID: mp-1046353, 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_Ba2YTlCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92934703
_cell_length_b   12.60220578
_cell_length_c   3.92910098
_cell_angle_alpha   90.03125405
_cell_angle_beta   90.16618539
_cell_angle_gamma   89.94339061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YTlCo2O7
_chemical_formula_sum   'Ba2 Y1 Tl1 Co2 O7'
_cell_volume   194.56200872
_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  0.50012900  0.20802100  0.50003900  1.0
  Ba  Ba1  1  0.49792000  0.79263300  0.50189900  1.0
  Y  Y2  1  0.50034700  0.50039800  0.49968000  1.0
  Tl  Tl3  1  0.00178900  0.00039800  0.00047500  1.0
  Co  Co4  1  0.99873000  0.64185500  0.00123900  1.0
  Co  Co5  1  0.99985600  0.35903700  0.00000400  1.0
  O  O6  1  0.49940000  0.99991500  0.49798900  1.0
  O  O7  1  0.99985600  0.17966500  0.00015600  1.0
  O  O8  1  0.99990200  0.81903600  0.00010500  1.0
  O  O9  1  0.49962800  0.38604900  0.00030900  1.0
  O  O10  1  0.99968500  0.38570200  0.50040200  1.0
  O  O11  1  0.00014000  0.61341300  0.49778300  1.0
  O  O12  1  0.50261600  0.61388200  0.99991800  1.0

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