Basic Information
Formula
Tb5Si3C
MP-ID
mp-1105676
Elements
3
Sites
18
Density
7.3140
g/cm³
Volume
404.53
ų
Cell a
8.4917
Å
Cell b
8.4917
Å
Cell c
6.4779
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 |
|---|---|---|---|
| 12.03 | 7.3540 | 4.1 | (1,0,-1,0) |
| 20.92 | 4.2458 | 23.2 | (2,-1,-1,0) |
| 24.20 | 3.6770 | 23.3 | (2,0,-2,0) |
| 25.08 | 3.5511 | 32.4 | (2,-1,-1,1) |
| 27.54 | 3.2389 | 5.9 | (0,0,0,2) |
| 30.15 | 2.9642 | 57.2 | (1,0,-1,2) |
| 32.20 | 2.7796 | 35.5 | (3,-1,-2,0) |
| 32.20 | 2.7796 | 17.8 | (2,1,-3,0) |
| 34.84 | 2.5752 | 72.9 | (2,-1,-1,2) |
| 35.13 | 2.5543 | 100.0 | (3,-1,-2,1) |
| 36.66 | 2.4513 | 20.4 | (3,0,-3,0) |
| 36.99 | 2.4305 | 1.1 | (2,0,-2,2) |
| 42.59 | 2.1229 | 2.5 | (4,-2,-2,0) |
| 42.87 | 2.1093 | 1.3 | (3,-1,-2,2) |
| 44.42 | 2.0396 | 2.2 | (4,-1,-3,0) |
| 44.93 | 2.0174 | 9.0 | (4,-2,-2,1) |
| 46.46 | 1.9546 | 12.4 | (3,0,-3,2) |
| 47.22 | 1.9247 | 6.2 | (2,-1,-1,3) |
| 49.58 | 1.8385 | 4.0 | (4,0,-4,0) |
| 51.47 | 1.7755 | 27.8 | (4,-2,-2,2) |
| 53.06 | 1.7259 | 7.3 | (4,-1,-3,2) |
| 53.76 | 1.7052 | 19.7 | (3,-1,-2,3) |
| 53.76 | 1.7052 | 9.9 | (2,1,-3,3) |
| 54.38 | 1.6871 | 1.5 | (5,-3,-2,0) |
Energy Properties
Formation Energy/atom
-0.73340
eV/atom
Energy/atom
-22.11126
eV/atom
Energy above Hull
0.0247
eV/atom
Uncorrected Energy
-5.9988
eV/atom
Volume/atom
22.47
ų
c/a Ratio
0.7629
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0434
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.546
Family
Interstitial Alloy
Matrix Element
Tb · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105676
Reference Citation
The crystal structure and related material properties of Tb5Si3C were obtained from the Materials Project database (MP-ID: mp-1105676, 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_Tb5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49168035
_cell_length_b 8.49168035
_cell_length_c 6.47786800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Si3C
_chemical_formula_sum 'Tb10 Si6 C2'
_cell_volume 404.52930573
_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
Tb Tb0 1 0.66666700 0.33333300 0.00000000 1.0
Tb Tb1 1 0.33333300 0.66666700 0.00000000 1.0
Tb Tb2 1 0.33333300 0.66666700 0.50000000 1.0
Tb Tb3 1 0.66666700 0.33333300 0.50000000 1.0
Tb Tb4 1 0.77648200 0.77648200 0.75000000 1.0
Tb Tb5 1 0.22351800 0.00000000 0.75000000 1.0
Tb Tb6 1 0.00000000 0.22351800 0.75000000 1.0
Tb Tb7 1 0.22351800 0.22351800 0.25000000 1.0
Tb Tb8 1 0.77648200 0.00000000 0.25000000 1.0
Tb Tb9 1 0.00000000 0.77648200 0.25000000 1.0
Si Si10 1 0.41013900 0.41013900 0.75000000 1.0
Si Si11 1 0.58986100 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.58986100 0.75000000 1.0
Si Si13 1 0.58986100 0.58986100 0.25000000 1.0
Si Si14 1 0.41013900 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.41013900 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
