BaTi2TlO6
高熵材料 HEAMP-ID: mp-1048072 · Space group: P1 (#1)
Basic Information
Formula
BaTi2TlO6
MP-ID
mp-1048072
Elements
4
Sites
20
Density
5.5929
g/cm³
Volume
316.76
ų
Cell a
3.4163
Å
Cell b
3.4544
Å
Cell c
26.8974
Å
α Angle
93.45
°
β Angle
91.35
°
γ Angle
90.10
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 3.29 | 26.8411 | 100.0 | (0,0,1) |
| 6.59 | 13.4205 | 2.1 | (0,0,2) |
| 26.57 | 3.3551 | 2.8 | (0,0,8) |
| 28.19 | 3.1658 | 1.6 | (1,0,3) |
| 28.29 | 3.1543 | 2.2 | (0,1,3) |
| 28.38 | 3.1449 | 2.1 | (0,1,-4) |
| 29.05 | 3.0734 | 2.6 | (1,0,-4) |
| 29.63 | 3.0150 | 2.6 | (1,0,4) |
| 29.84 | 2.9945 | 2.2 | (0,1,4) |
| 29.94 | 2.9841 | 2.2 | (0,1,-5) |
| 29.96 | 2.9823 | 3.6 | (0,0,9) |
| 30.69 | 2.9131 | 1.8 | (1,0,-5) |
| 31.38 | 2.8511 | 1.2 | (1,0,5) |
| 31.67 | 2.8248 | 1.3 | (0,1,5) |
| 31.80 | 2.8143 | 1.3 | (0,1,-6) |
| 36.99 | 2.4304 | 2.0 | (1,-1,0) |
| 37.06 | 2.4261 | 1.2 | (1,-1,1) |
| 37.06 | 2.4258 | 2.0 | (1,1,-1) |
| 37.11 | 2.4227 | 1.2 | (1,1,0) |
| 47.58 | 1.9112 | 1.1 | (1,1,8) |
| 47.66 | 1.9081 | 1.0 | (1,-1,9) |
| 53.02 | 1.7272 | 1.3 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-2.62412
eV/atom
Energy/atom
-7.60104
eV/atom
Energy above Hull
0.4074
eV/atom
Uncorrected Energy
-7.1888
eV/atom
Volume/atom
15.84
ų
c/a Ratio
7.8733
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0847
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
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
0.0547
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.437%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0178
smaller = more stable mixing
VEC
3.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-95.813
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048072
Reference Citation
The crystal structure and related material properties of BaTi2TlO6 were obtained from the Materials Project database (MP-ID: mp-1048072, 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_BaTi2TlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41629400
_cell_length_b 3.45443828
_cell_length_c 26.89741409
_cell_angle_alpha 93.45127456
_cell_angle_beta 91.35127898
_cell_angle_gamma 90.10014713
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTi2TlO6
_chemical_formula_sum 'Ba2 Ti4 Tl2 O12'
_cell_volume 316.76110760
_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 0.17651400 0.16050600 0.33190100 1.0
Ba Ba1 1 0.80773100 0.83665100 0.67327300 1.0
Ti Ti2 1 0.55985600 0.55542900 0.09146300 1.0
Ti Ti3 1 0.24909300 0.39779800 0.79920000 1.0
Ti Ti4 1 0.60049600 0.60717700 0.21006800 1.0
Ti Ti5 1 0.53848300 0.43506700 0.90506900 1.0
Tl Tl6 1 0.73007800 0.72337600 0.44952500 1.0
Tl Tl7 1 0.27002400 0.27741200 0.55317700 1.0
O O8 1 0.81243100 0.37900600 0.75886300 1.0
O O9 1 0.06558500 0.56835900 0.12135700 1.0
O O10 1 0.23057300 0.22549200 0.45458700 1.0
O O11 1 0.53191700 0.94812600 0.93340100 1.0
O O12 1 0.76748100 0.77294100 0.54395700 1.0
O O13 1 0.58602200 0.09528800 0.18484300 1.0
O O14 1 0.10600700 0.62302100 0.24469000 1.0
O O15 1 0.30302100 0.32051100 0.63939700 1.0
O O16 1 0.40743900 0.90441300 0.81486700 1.0
O O17 1 0.55580000 0.04192500 0.06242400 1.0
O O18 1 0.02689100 0.42531500 0.87208100 1.0
O O19 1 0.68602600 0.67542500 0.36384400 1.0
