Ba2YTlFe2O7

High-Entropy Materials HEA

MP-ID: mp-1046351 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2YTlFe2O7

MP-ID

mp-1046351

Elements

Sites

Density

6.4505

g/cm³

Volume

203.79

Å³

Cell a

3.9654

Cell b

3.9654

Cell c

12.9600

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
6.82	12.9600	14.8	(0,0,1)
13.67	6.4800	4.0	(0,0,2)
23.46	3.7919	10.7	(1,0,1)
26.35	3.3824	39.9	(1,0,2)
27.53	3.2400	4.1	(0,0,4)
30.60	2.9213	100.0	(1,0,3)
31.92	2.8040	66.4	(1,1,0)
32.68	2.7406	10.7	(1,1,1)
34.61	2.5920	18.4	(0,0,5)
35.79	2.5090	3.8	(1,0,4)
41.63	2.1696	1.6	(1,0,5)
41.82	2.1600	5.7	(0,0,6)
42.64	2.1202	14.1	(1,1,4)
45.76	1.9827	34.1	(2,0,0)
47.79	1.9034	17.6	(1,1,5)
52.05	1.7570	2.7	(2,1,1)
53.55	1.7112	14.4	(1,1,6)
53.58	1.7105	12.3	(2,1,2)
54.24	1.6912	3.1	(2,0,4)
54.71	1.6776	11.7	(1,0,7)
56.06	1.6405	36.8	(2,1,3)
58.62	1.5748	14.9	(2,0,5)
59.42	1.5556	1.3	(2,1,4)
59.86	1.5450	1.3	(1,1,7)

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Energy Properties

Formation Energy/atom

-2.30490

eV/atom

Energy/atom

-7.25061

eV/atom

Energy above Hull

0.1565

eV/atom

Uncorrected Energy

-6.5336

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

3.2683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039250

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

15.1463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0626

smaller = more stable mixing

VEC

4.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.461

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnxr aaaduuwu aaaealof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046351

Reference Citation

The crystal structure and related material properties of Ba2YTlFe2O7 were obtained from the Materials Project database (MP-ID: mp-1046351, 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_Ba2YTlFe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96540200
_cell_length_b   3.96540200
_cell_length_c   12.96003300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YTlFe2O7
_chemical_formula_sum   'Ba2 Y1 Tl1 Fe2 O7'
_cell_volume   203.78891167
_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  0.00000000  0.00000000  0.20076600  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.79923400  1.0
  Y  Y2  1  0.00000000  0.00000000  0.50000000  1.0
  Tl  Tl3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.37190800  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.62809200  1.0
  O  O6  1  0.50000000  0.50000000  0.16654000  1.0
  O  O7  1  0.50000000  0.00000000  0.38929300  1.0
  O  O8  1  0.00000000  0.50000000  0.38929300  1.0
  O  O9  1  0.00000000  0.50000000  0.61070700  1.0
  O  O10  1  0.00000000  0.00000000  0.00000000  1.0
  O  O11  1  0.50000000  0.00000000  0.61070700  1.0
  O  O12  1  0.50000000  0.50000000  0.83346000  1.0

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