Basic Information
Formula
TbCBr
MP-ID
mp-1025023
Elements
3
Sites
6
Density
6.1321
g/cm³
Volume
135.85
ų
Cell a
3.7998
Å
Cell b
3.9913
Å
Cell c
10.3232
Å
α Angle
98.23
°
β Angle
90.00
°
γ Angle
118.43
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.68 | 10.1856 | 100.0 | (0,0,1) |
| 17.41 | 5.0928 | 21.2 | (0,0,2) |
| 25.79 | 3.4548 | 9.6 | (0,1,-1) |
| 26.25 | 3.3952 | 4.0 | (0,0,3) |
| 26.76 | 3.3314 | 14.4 | (1,-1,0) |
| 26.76 | 3.3314 | 14.4 | (1,0,0) |
| 27.51 | 3.2422 | 19.7 | (1,-1,1) |
| 28.54 | 3.1276 | 66.6 | (0,1,1) |
| 28.72 | 3.1087 | 6.2 | (0,1,-2) |
| 28.84 | 3.0956 | 17.3 | (1,-1,-1) |
| 30.90 | 2.8936 | 33.5 | (1,-1,2) |
| 30.90 | 2.8936 | 33.5 | (1,0,-2) |
| 33.27 | 2.6931 | 28.6 | (1,-1,-2) |
| 33.58 | 2.6691 | 14.2 | (0,1,2) |
| 33.83 | 2.6496 | 24.3 | (0,1,-3) |
| 35.25 | 2.5464 | 20.4 | (0,0,4) |
| 36.27 | 2.4768 | 53.9 | (1,-1,3) |
| 39.35 | 2.2900 | 10.7 | (1,-1,-3) |
| 40.10 | 2.2485 | 2.3 | (0,1,3) |
| 44.47 | 2.0371 | 2.7 | (0,0,5) |
| 45.60 | 1.9895 | 17.0 | (1,-2,1) |
| 45.60 | 1.9895 | 17.0 | (1,1,-1) |
| 46.55 | 1.9508 | 33.2 | (1,-1,-4) |
| 47.02 | 1.9327 | 12.7 | (1,-2,2) |
Energy Properties
Formation Energy/atom
-1.26416
eV/atom
Energy/atom
-6.43276
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4579
eV/atom
Volume/atom
22.64
ų
c/a Ratio
2.7168
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.390
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025023
Reference Citation
The crystal structure and related material properties of TbCBr were obtained from the Materials Project database (MP-ID: mp-1025023, 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_TbCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978928
_cell_length_b 3.99129284
_cell_length_c 10.32317664
_cell_angle_alpha 98.22622772
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.42512903
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCBr
_chemical_formula_sum 'Tb2 C2 Br2'
_cell_volume 135.85237740
_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 0.59364984 0.18730069 0.85695698 1.0
Tb Tb1 1 0.40635016 0.81269931 0.14304302 1.0
C C2 1 0.91254238 0.82508576 0.96353459 1.0
C C3 1 0.08745762 0.17491424 0.03646541 1.0
Br Br4 1 0.79599829 0.59199458 0.32767486 1.0
Br Br5 1 0.20400171 0.40800542 0.67232514 1.0
