Tb6Br7
传统材料 TRAMP-ID: mp-30985 · Space group: C2/m (#12)
Basic Information
Formula
Tb6Br7
MP-ID
mp-30985
Elements
2
Sites
13
Density
6.4326
g/cm³
Volume
390.54
ų
Cell a
10.6922
Å
Cell b
10.6922
Å
Cell c
11.7734
Å
α Angle
56.75
°
β Angle
56.75
°
γ Angle
20.45
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 9.04 | 9.7771 | 12.0 | (0,0,1) |
| 10.12 | 8.7383 | 40.6 | (1,1,0) |
| 15.05 | 5.8867 | 4.4 | (1,1,2) |
| 16.96 | 5.2272 | 11.0 | (1,1,-1) |
| 17.00 | 5.2155 | 2.0 | (2,2,1) |
| 20.33 | 4.3691 | 3.1 | (2,2,0) |
| 23.24 | 3.8268 | 9.6 | (2,2,3) |
| 23.99 | 3.7096 | 2.3 | (1,0,0) |
| 24.64 | 3.6130 | 6.3 | (1,0,1) |
| 25.35 | 3.5131 | 1.2 | (1,1,-2) |
| 25.42 | 3.5037 | 2.2 | (3,3,2) |
| 26.58 | 3.3533 | 2.5 | (2,2,-1) |
| 26.71 | 3.3378 | 2.3 | (2,1,1) |
| 27.37 | 3.2590 | 2.1 | (0,0,3) |
| 27.44 | 3.2506 | 2.8 | (3,3,3) |
| 28.06 | 3.1805 | 1.4 | (2,1,0) |
| 28.43 | 3.1393 | 6.5 | (1,0,2) |
| 28.45 | 3.1376 | 23.0 | (2,1,2) |
| 31.96 | 2.8000 | 23.4 | (1,0,-2) |
| 32.06 | 2.7917 | 41.3 | (1,1,4) |
| 32.12 | 2.7870 | 9.7 | (3,3,4) |
| 32.13 | 2.7855 | 1.5 | (2,1,-1) |
| 32.16 | 2.7831 | 100.0 | (3,2,1) |
| 32.82 | 2.7285 | 4.6 | (2,1,3) |
Energy Properties
Formation Energy/atom
-1.57213
eV/atom
Energy/atom
-4.59412
eV/atom
Energy above Hull
0.0455
eV/atom
Uncorrected Energy
-23.0583
eV/atom
Volume/atom
30.04
ų
c/a Ratio
1.1011
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8039
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004620
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.538
Element Family
N/A
Solute Fraction
0.462
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.529
Family
Binary Alloy
Matrix Element
Br · 0.538
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30985
Reference Citation
The crystal structure and related material properties of Tb6Br7 were obtained from the Materials Project database (MP-ID: mp-30985, 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_Tb6Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69224329
_cell_length_b 10.69224329
_cell_length_c 11.77341978
_cell_angle_alpha 56.75237706
_cell_angle_beta 56.75237706
_cell_angle_gamma 20.45047237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6Br7
_chemical_formula_sum 'Tb6 Br7'
_cell_volume 390.54303099
_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 0.87149573 0.87149573 0.56251853 1.0
Tb Tb1 1 0.12850427 0.12850427 0.43748147 1.0
Tb Tb2 1 0.68087228 0.68087228 0.64347981 1.0
Tb Tb3 1 0.31912772 0.31912772 0.35652019 1.0
Tb Tb4 1 0.22939392 0.22939392 0.84322878 1.0
Tb Tb5 1 0.77060608 0.77060608 0.15677122 1.0
Br Br6 1 0.50000000 0.50000000 0.50000000 1.0
Br Br7 1 0.94718226 0.94718226 0.27280782 1.0
Br Br8 1 0.05281774 0.05281774 0.72719218 1.0
Br Br9 1 0.83514458 0.83514458 0.84657833 1.0
Br Br10 1 0.16485542 0.16485542 0.15342167 1.0
Br Br11 1 0.60581534 0.60581534 0.94267261 1.0
Br Br12 1 0.39418466 0.39418466 0.05732739 1.0
