Basic Information
Formula
Tb3(GaRu)2
MP-ID
mp-3295279
Elements
3
Sites
28
Density
9.2681
g/cm³
Volume
586.49
ų
Cell a
5.5241
Å
Cell b
7.6415
Å
Cell c
13.8939
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.74 | 6.9469 | 2.6 | (0,0,2) |
| 16.04 | 5.5241 | 4.2 | (1,0,0) |
| 19.83 | 4.4768 | 4.2 | (1,1,0) |
| 20.85 | 4.2611 | 1.2 | (1,1,1) |
| 23.28 | 3.8207 | 3.3 | (0,2,0) |
| 23.64 | 3.7631 | 14.0 | (1,1,2) |
| 24.16 | 3.6840 | 4.8 | (0,2,1) |
| 25.65 | 3.4735 | 2.0 | (0,0,4) |
| 26.63 | 3.3478 | 19.9 | (0,2,2) |
| 27.71 | 3.2188 | 11.6 | (1,1,3) |
| 28.40 | 3.1424 | 8.1 | (1,2,0) |
| 29.14 | 3.0649 | 3.0 | (1,2,1) |
| 30.33 | 2.9472 | 28.8 | (0,2,3) |
| 30.40 | 2.9405 | 11.4 | (1,0,4) |
| 31.24 | 2.8631 | 8.2 | (1,2,2) |
| 32.41 | 2.7621 | 5.2 | (2,0,0) |
| 32.63 | 2.7443 | 54.6 | (1,1,4) |
| 34.49 | 2.6003 | 55.8 | (1,2,3) |
| 34.53 | 2.5976 | 54.5 | (2,1,0) |
| 34.91 | 2.5701 | 57.9 | (0,2,4) |
| 34.96 | 2.5666 | 1.8 | (2,0,2) |
| 35.15 | 2.5533 | 25.8 | (2,1,1) |
| 36.95 | 2.4331 | 3.9 | (2,1,2) |
| 38.12 | 2.3609 | 1.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.61216
eV/atom
Energy/atom
-24.52843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.5284
eV/atom
Volume/atom
20.95
ų
c/a Ratio
2.5151
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295279
Reference Citation
The crystal structure and related material properties of Tb3(GaRu)2 were obtained from the Materials Project database (MP-ID: mp-3295279, 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_Tb3(GaRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52410751
_cell_length_b 7.64148863
_cell_length_c 13.89386156
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(GaRu)2
_chemical_formula_sum 'Tb12 Ga8 Ru8'
_cell_volume 586.49330736
_cell_formula_units_Z 4
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 0.84650483 0.90215180 0.59546114 1.0
Tb Tb1 1 0.15349517 0.40215180 0.90453886 1.0
Tb Tb2 1 0.84650483 0.59784820 0.09546114 1.0
Tb Tb3 1 0.62062048 0.26462048 0.75000000 1.0
Tb Tb4 1 0.62062048 0.23537952 0.25000000 1.0
Tb Tb5 1 0.84650483 0.59784820 0.40453886 1.0
Tb Tb6 1 0.37937952 0.73537952 0.25000000 1.0
Tb Tb7 1 0.15349517 0.09784820 0.09546114 1.0
Tb Tb8 1 0.15349517 0.09784820 0.40453886 1.0
Tb Tb9 1 0.37937952 0.76462048 0.75000000 1.0
Tb Tb10 1 0.15349517 0.40215180 0.59546114 1.0
Tb Tb11 1 0.84650483 0.90215180 0.90453886 1.0
Ga Ga12 1 0.36942871 0.75000000 0.50000000 1.0
Ga Ga13 1 0.36942871 0.75000000 0.00000000 1.0
Ga Ga14 1 0.12583652 0.10576610 0.75000000 1.0
Ga Ga15 1 0.63057129 0.25000000 0.50000000 1.0
Ga Ga16 1 0.12583652 0.39423390 0.25000000 1.0
Ga Ga17 1 0.87416348 0.89423390 0.25000000 1.0
Ga Ga18 1 0.87416348 0.60576610 0.75000000 1.0
Ga Ga19 1 0.63057129 0.25000000 0.00000000 1.0
Ru Ru20 1 0.35403730 0.03444440 0.90621201 1.0
Ru Ru21 1 0.35403730 0.46555560 0.09378799 1.0
Ru Ru22 1 0.64596270 0.96555560 0.09378799 1.0
Ru Ru23 1 0.64596270 0.53444440 0.90621201 1.0
Ru Ru24 1 0.64596270 0.96555560 0.40621201 1.0
Ru Ru25 1 0.64596270 0.53444440 0.59378799 1.0
Ru Ru26 1 0.35403730 0.46555560 0.40621201 1.0
Ru Ru27 1 0.35403730 0.03444440 0.59378799 1.0
