Basic Information
Formula
TbCo4B
MP-ID
mp-1102265
Elements
3
Sites
12
Density
9.0998
g/cm³
Volume
147.98
ų
Cell a
5.0038
Å
Cell b
5.0014
Å
Cell c
6.8289
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.02
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 20.50 | 4.3327 | 8.7 | (1,-1,0,0) |
| 20.50 | 4.3327 | 8.7 | (1,0,-1,0) |
| 20.51 | 4.3307 | 8.7 | (0,1,-1,0) |
| 26.10 | 3.4144 | 5.6 | (0,0,0,2) |
| 33.41 | 2.6818 | 100.0 | (1,0,-1,2) |
| 33.42 | 2.6813 | 50.0 | (0,1,-1,2) |
| 35.89 | 2.5019 | 17.9 | (2,-1,-1,0) |
| 35.91 | 2.5007 | 17.9 | (1,-2,1,0) |
| 35.91 | 2.5007 | 17.9 | (1,1,-2,0) |
| 38.31 | 2.3492 | 5.2 | (2,-1,-1,1) |
| 38.33 | 2.3482 | 5.2 | (1,-2,1,1) |
| 38.33 | 2.3482 | 5.2 | (1,1,-2,1) |
| 39.59 | 2.2763 | 15.5 | (0,0,0,3) |
| 41.69 | 2.1664 | 40.9 | (2,-2,0,0) |
| 41.69 | 2.1664 | 40.9 | (2,0,-2,0) |
| 41.71 | 2.1653 | 40.8 | (0,2,-2,0) |
| 43.84 | 2.0649 | 3.7 | (2,-2,0,1) |
| 43.84 | 2.0649 | 3.7 | (2,0,-2,1) |
| 43.86 | 2.0641 | 3.7 | (0,2,-2,1) |
| 44.92 | 2.0181 | 54.8 | (2,-1,-1,2) |
| 44.93 | 2.0175 | 54.8 | (1,-2,1,2) |
| 44.93 | 2.0175 | 54.8 | (1,1,-2,2) |
| 44.99 | 2.0151 | 6.3 | (1,0,-1,3) |
| 44.99 | 2.0149 | 3.1 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
-0.27796
eV/atom
Energy/atom
-6.91978
eV/atom
Energy above Hull
0.0093
eV/atom
Uncorrected Energy
-6.9198
eV/atom
Volume/atom
12.33
ų
c/a Ratio
1.3647
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.1580
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.048370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.744
Family
Co-based Alloy
Matrix Element
Co · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102265
Reference Citation
The crystal structure and related material properties of TbCo4B were obtained from the Materials Project database (MP-ID: mp-1102265, 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_TbCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00377898
_cell_length_b 5.00142847
_cell_length_c 6.82886300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01556468
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCo4B
_chemical_formula_sum 'Tb2 Co8 B2'
_cell_volume 147.98001826
_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 0.99997700 0.00000000 0.00000000 1.0
Tb Tb1 1 0.99998400 0.00000000 0.50000000 1.0
Co Co2 1 0.33329400 0.66664800 0.00000000 1.0
Co Co3 1 0.66664600 0.33335200 0.00000000 1.0
Co Co4 1 0.50000000 0.00000000 0.28795600 1.0
Co Co5 1 0.49998600 0.50001100 0.28795200 1.0
Co Co6 1 0.99997400 0.49998900 0.28795200 1.0
Co Co7 1 0.50000000 0.00000000 0.71204400 1.0
Co Co8 1 0.49998600 0.50001100 0.71204800 1.0
Co Co9 1 0.99997400 0.49998900 0.71204800 1.0
B B10 1 0.33334100 0.66670400 0.50000000 1.0
B B11 1 0.66663700 0.33329600 0.50000000 1.0
