BaTh3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-984796 · Space group: I4/mmm (#139)
Basic Information
Formula
BaTh3
MP-ID
mp-984796
Elements
2
Sites
4
Density
9.8120
g/cm³
Volume
141.05
ų
Cell a
6.3715
Å
Cell b
6.3715
Å
Cell c
6.3715
Å
α Angle
131.75
°
β Angle
131.75
°
γ Angle
70.63
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.05 | 5.1991 | 1.1 | (1,1,-1) |
| 19.06 | 4.6570 | 3.6 | (1,0,0) |
| 24.16 | 3.6830 | 1.0 | (0,0,1) |
| 29.73 | 3.0054 | 100.0 | (1,1,0) |
| 30.99 | 2.8856 | 1.2 | (2,1,-1) |
| 34.44 | 2.6043 | 34.1 | (1,-1,1) |
| 34.50 | 2.5996 | 17.0 | (2,2,-2) |
| 39.65 | 2.2730 | 1.3 | (1,0,1) |
| 49.50 | 1.8415 | 12.5 | (0,0,2) |
| 49.55 | 1.8398 | 24.9 | (3,1,-1) |
| 58.81 | 1.5702 | 30.1 | (2,0,1) |
| 58.89 | 1.5681 | 15.0 | (3,3,-2) |
| 61.73 | 1.5027 | 13.1 | (2,2,0) |
| 72.60 | 1.3021 | 4.1 | (2,-2,2) |
| 72.76 | 1.2998 | 2.0 | (4,4,-4) |
| 80.36 | 1.1948 | 6.3 | (1,1,2) |
| 80.44 | 1.1939 | 12.6 | (4,2,-1) |
| 82.89 | 1.1647 | 5.9 | (1,-1,3) |
| 82.93 | 1.1643 | 5.9 | (4,0,0) |
| 83.04 | 1.1630 | 5.8 | (5,3,-3) |
Energy Properties
Formation Energy/atom
0.37367
eV/atom
Energy/atom
-5.66647
eV/atom
Energy above Hull
0.3737
eV/atom
Uncorrected Energy
-5.6665
eV/atom
Volume/atom
35.26
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
37.503
GPa
GVRH
24.562
GPa
Young's Modulus E
60.482
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.527
Vickers Hardness Est.
4.930
GPa
Ductility
Ductile
Anisotropy
0.857
Lame λ
21.128
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 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
0.441
Family
Binary Alloy
Matrix Element
Th · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8570
Homogeneous Poisson ν
0.2310
Homogeneity
0.2310
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984796
Reference Citation
The crystal structure and related material properties of BaTh3 were obtained from the Materials Project database (MP-ID: mp-984796, 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_BaTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37144523
_cell_length_b 6.37144523
_cell_length_c 6.37144523
_cell_angle_alpha 131.74814085
_cell_angle_beta 131.74814085
_cell_angle_gamma 70.62710307
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTh3
_chemical_formula_sum 'Ba1 Th3'
_cell_volume 141.04778352
_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 0.00000000 1.0
Th Th1 1 0.25000000 0.75000000 0.50000000 1.0
Th Th2 1 0.75000000 0.25000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
