BaTl3
Traditional Materials TRAMP-ID: mp-984725 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BaTl3
MP-ID
mp-984725
Elements
2
Sites
8
Density
9.2518
g/cm³
Volume
269.39
ų
Cell a
7.8222
Å
Cell b
7.8222
Å
Cell c
5.0839
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.07 | 6.7742 | 15.7 | (1,-1,0,0) |
| 13.07 | 6.7742 | 15.7 | (1,0,-1,0) |
| 13.07 | 6.7742 | 15.7 | (0,1,-1,0) |
| 26.31 | 3.3871 | 26.3 | (2,-2,0,0) |
| 26.31 | 3.3871 | 26.3 | (2,0,-2,0) |
| 26.31 | 3.3871 | 26.3 | (0,2,-2,0) |
| 31.74 | 2.8188 | 100.0 | (2,-2,0,1) |
| 31.74 | 2.8188 | 100.0 | (2,0,-2,1) |
| 31.74 | 2.8188 | 100.0 | (0,2,-2,1) |
| 35.05 | 2.5604 | 1.9 | (3,-2,-1,0) |
| 35.05 | 2.5604 | 1.9 | (3,-1,-2,0) |
| 35.05 | 2.5604 | 1.9 | (2,-3,1,0) |
| 35.05 | 2.5604 | 1.9 | (2,1,-3,0) |
| 35.05 | 2.5604 | 1.9 | (1,-3,2,0) |
| 35.05 | 2.5604 | 1.9 | (1,2,-3,0) |
| 35.31 | 2.5420 | 55.5 | (0,0,0,2) |
| 37.80 | 2.3799 | 5.1 | (1,0,-1,2) |
| 37.80 | 2.3799 | 2.5 | (0,1,-1,2) |
| 39.40 | 2.2868 | 3.0 | (3,-2,-1,1) |
| 39.40 | 2.2868 | 3.0 | (3,-1,-2,1) |
| 39.40 | 2.2868 | 3.0 | (2,-3,1,1) |
| 39.40 | 2.2868 | 3.0 | (2,1,-3,1) |
| 39.40 | 2.2868 | 3.0 | (1,-3,2,1) |
| 39.40 | 2.2868 | 3.0 | (1,2,-3,1) |
Energy Properties
Formation Energy/atom
-0.28950
eV/atom
Energy/atom
-2.54784
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-46.8688
eV/atom
Volume/atom
33.67
ų
c/a Ratio
0.6499
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984725
Reference Citation
The crystal structure and related material properties of BaTl3 were obtained from the Materials Project database (MP-ID: mp-984725, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_BaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82221198
_cell_length_b 7.82219482
_cell_length_c 5.08393808
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00012338
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl3
_chemical_formula_sum 'Ba2 Tl6'
_cell_volume 269.39439371
_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 0.33333500 0.66666800 0.75000000 1.0
Ba Ba1 1 0.66666700 0.33333200 0.25000000 1.0
Tl Tl2 1 0.14688014 0.29375928 0.25000100 1.0
Tl Tl3 1 0.70624072 0.85311986 0.25000100 1.0
Tl Tl4 1 0.14687914 0.85312086 0.25000100 1.0
Tl Tl5 1 0.85312086 0.70624072 0.74999900 1.0
Tl Tl6 1 0.29375928 0.14687914 0.74999900 1.0
Tl Tl7 1 0.85311986 0.14687914 0.74999900 1.0
