BaTh
Traditional Materials TRAMP-ID: mp-1183396 · Space group: P-6m2 (#187)
Basic Information
Formula
BaTh
MP-ID
mp-1183396
Elements
2
Sites
2
Density
7.6312
g/cm³
Volume
80.37
ų
Cell a
3.7758
Å
Cell b
3.7758
Å
Cell c
6.5098
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 |
|---|---|---|---|
| 13.60 | 6.5098 | 13.2 | (0,0,0,1) |
| 27.27 | 3.2699 | 26.0 | (1,0,-1,0) |
| 27.27 | 3.2699 | 13.0 | (0,1,-1,0) |
| 27.40 | 3.2549 | 43.2 | (0,0,0,2) |
| 30.60 | 2.9220 | 100.0 | (1,0,-1,1) |
| 30.60 | 2.9220 | 50.0 | (0,1,-1,1) |
| 39.05 | 2.3069 | 20.5 | (1,0,-1,2) |
| 39.05 | 2.3069 | 10.2 | (0,1,-1,2) |
| 48.20 | 1.8879 | 9.4 | (2,-1,-1,0) |
| 48.20 | 1.8879 | 9.4 | (1,1,-2,0) |
| 48.20 | 1.8879 | 9.4 | (1,-2,1,0) |
| 50.32 | 1.8132 | 1.2 | (2,-1,-1,1) |
| 50.32 | 1.8132 | 1.2 | (1,1,-2,1) |
| 50.32 | 1.8132 | 1.2 | (1,-2,1,1) |
| 50.48 | 1.8081 | 25.2 | (1,0,-1,3) |
| 50.48 | 1.8081 | 12.6 | (0,1,-1,3) |
| 56.27 | 1.6350 | 3.6 | (2,0,-2,0) |
| 56.27 | 1.6350 | 1.8 | (0,2,-2,0) |
| 56.34 | 1.6331 | 11.9 | (2,-1,-1,2) |
| 56.34 | 1.6331 | 23.7 | (1,1,-2,2) |
| 56.55 | 1.6275 | 5.9 | (0,0,0,4) |
| 58.18 | 1.5857 | 8.3 | (2,0,-2,1) |
| 58.18 | 1.5857 | 8.3 | (2,-2,0,1) |
| 58.18 | 1.5857 | 8.3 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
0.44382
eV/atom
Energy/atom
-4.22259
eV/atom
Energy above Hull
0.4438
eV/atom
Uncorrected Energy
-4.2226
eV/atom
Volume/atom
40.19
ų
c/a Ratio
1.7241
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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-1183396
Reference Citation
The crystal structure and related material properties of BaTh were obtained from the Materials Project database (MP-ID: mp-1183396, 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_BaTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77578900
_cell_length_b 3.77578252
_cell_length_c 6.50980500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00004801
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTh
_chemical_formula_sum 'Ba1 Th1'
_cell_volume 80.37353865
_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 0.66666600 0.33333200 0.75000000 1.0
Th Th1 1 0.33333400 0.66666800 0.25000000 1.0
