Ba2AlTlCr2O7
High-Entropy Materials HEAMP-ID: mp-1048438 · Space group: P4/mmm (#123)
Basic Information
Formula
Ba2AlTlCr2O7
MP-ID
mp-1048438
Elements
5
Sites
13
Density
6.1470
g/cm³
Volume
195.04
ų
Cell a
3.8318
Å
Cell b
3.8318
Å
Cell c
13.2836
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 |
|---|---|---|---|
| 6.65 | 13.2836 | 56.4 | (0,0,1) |
| 24.17 | 3.6817 | 2.1 | (1,0,1) |
| 26.85 | 3.3209 | 5.0 | (0,0,4) |
| 26.86 | 3.3191 | 61.5 | (1,0,2) |
| 30.86 | 2.8975 | 100.0 | (1,0,3) |
| 33.06 | 2.7095 | 57.8 | (1,1,0) |
| 33.74 | 2.6567 | 30.1 | (0,0,5) |
| 33.76 | 2.6549 | 21.8 | (1,1,1) |
| 40.76 | 2.2139 | 3.7 | (0,0,6) |
| 43.09 | 2.0994 | 12.7 | (1,1,4) |
| 47.45 | 1.9159 | 30.2 | (2,0,0) |
| 47.96 | 1.8970 | 27.4 | (1,1,5) |
| 47.98 | 1.8963 | 2.9 | (2,0,1) |
| 53.45 | 1.7144 | 13.2 | (1,1,6) |
| 53.92 | 1.7005 | 8.0 | (1,0,7) |
| 55.36 | 1.6595 | 3.0 | (2,0,4) |
| 55.37 | 1.6593 | 18.1 | (2,1,2) |
| 57.68 | 1.5981 | 34.0 | (2,1,3) |
| 59.47 | 1.5544 | 1.4 | (1,1,7) |
| 59.48 | 1.5540 | 21.5 | (2,0,5) |
| 60.80 | 1.5236 | 14.3 | (1,0,8) |
| 64.30 | 1.4488 | 4.2 | (2,0,6) |
| 69.37 | 1.3548 | 9.1 | (2,2,0) |
| 69.78 | 1.3478 | 1.1 | (2,2,1) |
Energy Properties
Formation Energy/atom
-2.23293
eV/atom
Energy/atom
-7.14807
eV/atom
Energy above Hull
0.4164
eV/atom
Uncorrected Energy
-6.4706
eV/atom
Volume/atom
15.00
ų
c/a Ratio
3.4667
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2066
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.031820
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
10.0854
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.828%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0505
smaller = more stable mixing
VEC
3.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.682
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-1048438
Reference Citation
The crystal structure and related material properties of Ba2AlTlCr2O7 were obtained from the Materials Project database (MP-ID: mp-1048438, 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_Ba2AlTlCr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83182900
_cell_length_b 3.83182900
_cell_length_c 13.28359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlTlCr2O7
_chemical_formula_sum 'Ba2 Al1 Tl1 Cr2 O7'
_cell_volume 195.04193489
_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 0.19845600 1.0
Ba Ba1 1 0.00000000 0.00000000 0.80154400 1.0
Al Al2 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 0.37111600 1.0
Cr Cr5 1 0.50000000 0.50000000 0.62888400 1.0
O O6 1 0.50000000 0.50000000 0.22492600 1.0
O O7 1 0.50000000 0.00000000 0.40646400 1.0
O O8 1 0.00000000 0.50000000 0.40646400 1.0
O O9 1 0.00000000 0.50000000 0.59353600 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.50000000 0.00000000 0.59353600 1.0
O O12 1 0.50000000 0.50000000 0.77507400 1.0
