Ba2YTlCr2O7
High-Entropy Materials HEAMP-ID: mp-1046345 · Space group: P4/mmm (#123)
Basic Information
Formula
Ba2YTlCr2O7
MP-ID
mp-1046345
Elements
5
Sites
13
Density
6.3368
g/cm³
Volume
205.43
ų
Cell a
3.9498
Å
Cell b
3.9498
Å
Cell c
13.1675
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.71 | 13.1675 | 16.1 | (0,0,1) |
| 13.45 | 6.5838 | 2.2 | (0,0,2) |
| 23.52 | 3.7833 | 8.7 | (1,0,1) |
| 26.31 | 3.3871 | 26.6 | (1,0,2) |
| 27.09 | 3.2919 | 5.1 | (0,0,4) |
| 30.45 | 2.9360 | 100.0 | (1,0,3) |
| 32.05 | 2.7930 | 56.2 | (1,1,0) |
| 32.78 | 2.7322 | 10.4 | (1,1,1) |
| 34.04 | 2.6335 | 15.5 | (0,0,5) |
| 41.13 | 2.1946 | 6.1 | (0,0,6) |
| 42.44 | 2.1297 | 14.6 | (1,1,4) |
| 45.95 | 1.9749 | 28.8 | (2,0,0) |
| 46.50 | 1.9531 | 1.1 | (2,0,1) |
| 47.45 | 1.9161 | 13.8 | (1,1,5) |
| 52.25 | 1.7507 | 2.3 | (2,1,1) |
| 53.07 | 1.7256 | 16.0 | (1,1,6) |
| 53.73 | 1.7061 | 8.5 | (2,1,2) |
| 53.99 | 1.6983 | 6.9 | (1,0,7) |
| 54.16 | 1.6935 | 3.4 | (2,0,4) |
| 56.13 | 1.6387 | 35.4 | (2,1,3) |
| 58.41 | 1.5800 | 12.0 | (2,0,5) |
| 59.22 | 1.5602 | 1.6 | (1,1,7) |
| 60.98 | 1.5193 | 7.1 | (1,0,8) |
| 63.36 | 1.4680 | 6.9 | (2,0,6) |
Energy Properties
Formation Energy/atom
-2.57597
eV/atom
Energy/atom
-7.70368
eV/atom
Energy above Hull
0.1308
eV/atom
Uncorrected Energy
-7.0262
eV/atom
Volume/atom
15.80
ų
c/a Ratio
3.3337
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2658
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.030500
μB/ų
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
43.5065
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.618%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0804
smaller = more stable mixing
VEC
3.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.175
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8101
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1046345
Reference Citation
The crystal structure and related material properties of Ba2YTlCr2O7 were obtained from the Materials Project database (MP-ID: mp-1046345, 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_Ba2YTlCr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94983200
_cell_length_b 3.94983200
_cell_length_c 13.16750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YTlCr2O7
_chemical_formula_sum 'Ba2 Y1 Tl1 Cr2 O7'
_cell_volume 205.42849002
_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 0.19653800 1.0
Ba Ba1 1 0.00000000 0.00000000 0.80346200 1.0
Y Y2 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.36113300 1.0
Cr Cr5 1 0.50000000 0.50000000 0.63886700 1.0
O O6 1 0.50000000 0.50000000 0.21509500 1.0
O O7 1 0.50000000 0.00000000 0.39281800 1.0
O O8 1 0.00000000 0.50000000 0.39281800 1.0
O O9 1 0.00000000 0.50000000 0.60718200 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.50000000 0.00000000 0.60718200 1.0
O O12 1 0.50000000 0.50000000 0.78490500 1.0
