Ba3Th
传统材料 TRAMP-ID: mp-1183363 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Th
MP-ID
mp-1183363
Elements
2
Sites
8
Density
5.3079
g/cm³
Volume
402.96
ų
Cell a
8.4440
Å
Cell b
8.4440
Å
Cell c
6.5258
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 |
|---|---|---|---|
| 12.10 | 7.3127 | 5.9 | (1,0,-1,0) |
| 18.22 | 4.8690 | 3.6 | (1,0,-1,1) |
| 21.04 | 4.2220 | 3.0 | (2,-1,-1,0) |
| 24.34 | 3.6564 | 23.6 | (2,0,-2,0) |
| 27.33 | 3.2629 | 24.0 | (0,0,0,2) |
| 27.97 | 3.1898 | 100.0 | (2,0,-2,1) |
| 29.99 | 2.9797 | 1.5 | (1,0,-1,2) |
| 34.75 | 2.5817 | 1.8 | (2,-1,-1,2) |
| 35.26 | 2.5451 | 4.8 | (3,-1,-2,1) |
| 36.92 | 2.4345 | 16.0 | (2,0,-2,2) |
| 42.84 | 2.1110 | 20.4 | (4,-2,-2,0) |
| 48.71 | 1.8694 | 21.8 | (2,0,-2,3) |
| 49.88 | 1.8282 | 3.2 | (4,0,-4,0) |
| 51.57 | 1.7724 | 23.8 | (4,-2,-2,2) |
| 51.94 | 1.7604 | 11.5 | (4,0,-4,1) |
| 51.94 | 1.7604 | 5.7 | (4,-4,0,1) |
| 53.62 | 1.7094 | 1.5 | (3,-1,-2,3) |
| 54.71 | 1.6777 | 1.2 | (5,-2,-3,0) |
| 56.40 | 1.6314 | 3.2 | (0,0,0,4) |
| 57.81 | 1.5949 | 4.1 | (4,0,-4,2) |
| 62.22 | 1.4920 | 1.6 | (5,-2,-3,2) |
| 62.32 | 1.4899 | 3.5 | (2,0,-2,4) |
| 66.85 | 1.3995 | 8.2 | (4,0,-4,3) |
| 67.81 | 1.3820 | 1.7 | (6,-2,-4,0) |
Energy Properties
Formation Energy/atom
0.42240
eV/atom
Energy/atom
-2.87030
eV/atom
Energy above Hull
0.4224
eV/atom
Uncorrected Energy
-2.8703
eV/atom
Volume/atom
50.37
ų
c/a Ratio
0.7728
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.8944
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183363
Reference Citation
The crystal structure and related material properties of Ba3Th were obtained from the Materials Project database (MP-ID: mp-1183363, 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_Ba3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44401568
_cell_length_b 8.44401568
_cell_length_c 6.52575200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Th
_chemical_formula_sum 'Ba6 Th2'
_cell_volume 402.95752484
_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 0.17581900 0.35163800 0.25000000 1.0
Ba Ba1 1 0.64836200 0.82418100 0.25000000 1.0
Ba Ba2 1 0.17581900 0.82418100 0.25000000 1.0
Ba Ba3 1 0.82418100 0.64836200 0.75000000 1.0
Ba Ba4 1 0.35163800 0.17581900 0.75000000 1.0
Ba Ba5 1 0.82418100 0.17581900 0.75000000 1.0
Th Th6 1 0.33333300 0.66666700 0.75000000 1.0
Th Th7 1 0.66666700 0.33333300 0.25000000 1.0
