Basic Information
Formula
Tb9ThRu4
MP-ID
mp-3295463
Elements
3
Sites
14
Density
9.3527
g/cm³
Volume
366.92
ų
Cell a
6.4205
Å
Cell b
7.2274
Å
Cell c
8.6135
Å
α Angle
96.25
°
β Angle
112.33
°
γ Angle
90.65
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.19 | 7.9078 | 6.4 | (0,0,1) |
| 12.34 | 7.1727 | 2.9 | (0,1,0) |
| 14.84 | 5.9677 | 2.1 | (1,0,-1) |
| 15.63 | 5.6691 | 2.0 | (0,1,-1) |
| 17.68 | 5.0162 | 1.9 | (0,1,1) |
| 19.68 | 4.5114 | 24.2 | (1,-1,-1) |
| 19.97 | 4.4465 | 9.9 | (1,1,0) |
| 21.71 | 4.0928 | 1.1 | (1,0,-2) |
| 21.91 | 4.0558 | 1.2 | (1,0,1) |
| 22.49 | 3.9539 | 4.1 | (0,0,2) |
| 24.83 | 3.5863 | 5.7 | (0,2,0) |
| 25.99 | 3.4287 | 7.9 | (1,-1,-2) |
| 26.00 | 3.4277 | 4.2 | (0,2,-1) |
| 26.32 | 3.3857 | 9.3 | (1,1,1) |
| 27.79 | 3.2099 | 7.8 | (2,0,-1) |
| 28.34 | 3.1497 | 35.2 | (1,-2,0) |
| 28.56 | 3.1255 | 38.4 | (0,2,1) |
| 28.59 | 3.1220 | 31.6 | (1,2,-1) |
| 29.50 | 3.0280 | 16.4 | (1,-2,-1) |
| 29.85 | 2.9936 | 11.2 | (1,2,0) |
| 29.95 | 2.9839 | 4.3 | (2,0,-2) |
| 30.14 | 2.9647 | 2.1 | (2,0,0) |
| 30.37 | 2.9436 | 76.4 | (2,-1,-1) |
| 30.66 | 2.9164 | 72.7 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.38194
eV/atom
Energy/atom
-32.96847
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.9685
eV/atom
Volume/atom
26.21
ų
c/a Ratio
1.3416
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3203
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.613
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.643
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295463
Reference Citation
The crystal structure and related material properties of Tb9ThRu4 were obtained from the Materials Project database (MP-ID: mp-3295463, 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_Tb9ThRu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42048529
_cell_length_b 7.22740008
_cell_length_c 8.61346520
_cell_angle_alpha 96.24805954
_cell_angle_beta 112.32848951
_cell_angle_gamma 90.65214782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb9ThRu4
_chemical_formula_sum 'Tb9 Th1 Ru4'
_cell_volume 366.92456697
_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
Tb Tb0 1 0.79143282 0.58634020 0.80886487 1.0
Tb Tb1 1 0.02135698 0.08826481 0.81273343 1.0
Tb Tb2 1 0.20772058 0.41231307 0.18552871 1.0
Tb Tb3 1 0.64292143 0.81591514 0.43485966 1.0
Tb Tb4 1 0.21283362 0.68453750 0.56927007 1.0
Tb Tb5 1 0.35570357 0.18657575 0.57021944 1.0
Tb Tb6 1 0.78912394 0.31414892 0.43428379 1.0
Tb Tb7 1 0.42282001 0.74684585 0.99735582 1.0
Tb Tb8 1 0.57729698 0.24994875 0.99991301 1.0
Th Th9 1 0.98732876 0.90537069 0.18839679 1.0
Ru Ru10 1 0.83544044 0.58900972 0.22165230 1.0
Ru Ru11 1 0.61187350 0.92720654 0.78274857 1.0
Ru Ru12 1 0.17163364 0.42533318 0.77606071 1.0
Ru Ru13 1 0.37251475 0.06818888 0.21811084 1.0
