BaTb
Traditional Materials TRAMP-ID: mp-1183384 · Space group: P-6m2 (#187)
Basic Information
Formula
BaTb
MP-ID
mp-1183384
Elements
2
Sites
2
Density
5.7881
g/cm³
Volume
84.99
ų
Cell a
3.8920
Å
Cell b
3.8918
Å
Cell c
6.4792
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 13.67 | 6.4792 | 3.1 | (0,0,0,1) |
| 26.44 | 3.3705 | 46.5 | (1,0,-1,0) |
| 26.45 | 3.3703 | 23.2 | (0,1,-1,0) |
| 27.53 | 3.2396 | 82.1 | (0,0,0,2) |
| 29.88 | 2.9901 | 100.0 | (1,-1,0,1) |
| 29.88 | 2.9901 | 100.0 | (1,0,-1,1) |
| 29.88 | 2.9900 | 100.0 | (0,1,-1,1) |
| 38.55 | 2.3357 | 17.2 | (1,-1,0,2) |
| 38.55 | 2.3357 | 17.2 | (1,0,-1,2) |
| 38.55 | 2.3356 | 17.1 | (0,1,-1,2) |
| 46.68 | 1.9460 | 19.4 | (2,-1,-1,0) |
| 46.68 | 1.9459 | 19.4 | (1,-2,1,0) |
| 46.68 | 1.9459 | 19.4 | (1,1,-2,0) |
| 50.17 | 1.8185 | 23.6 | (1,-1,0,3) |
| 50.17 | 1.8185 | 23.6 | (1,0,-1,3) |
| 50.17 | 1.8184 | 23.6 | (0,1,-1,3) |
| 54.44 | 1.6853 | 3.1 | (2,-2,0,0) |
| 54.44 | 1.6853 | 3.2 | (2,0,-2,0) |
| 54.45 | 1.6852 | 3.2 | (0,2,-2,0) |
| 55.05 | 1.6682 | 23.7 | (2,-1,-1,2) |
| 55.05 | 1.6681 | 23.7 | (1,-2,1,2) |
| 55.05 | 1.6681 | 23.7 | (1,1,-2,2) |
| 56.42 | 1.6310 | 16.6 | (2,-2,0,1) |
| 56.42 | 1.6310 | 16.6 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
0.30316
eV/atom
Energy/atom
-2.97526
eV/atom
Energy above Hull
0.3032
eV/atom
Uncorrected Energy
-2.9753
eV/atom
Volume/atom
42.50
ų
c/a Ratio
1.6647
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5043
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Ba · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183384
Reference Citation
The crystal structure and related material properties of BaTb were obtained from the Materials Project database (MP-ID: mp-1183384, 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_BaTb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89203600
_cell_length_b 3.89180956
_cell_length_c 6.47921200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00194171
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTb
_chemical_formula_sum 'Ba1 Tb1'
_cell_volume 84.99096371
_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 0.66664700 0.33329200 0.75000000 1.0
Tb Tb1 1 0.33335500 0.66670900 0.24999900 1.0
