Tb2Sb5
传统材料 TRAMP-ID: mp-641945 · Space group: P2_1/m (#11)
Basic Information
Formula
Tb2Sb5
MP-ID
mp-641945
Elements
2
Sites
28
Density
7.5864
g/cm³
Volume
811.32
ų
Cell a
4.2224
Å
Cell b
13.2358
Å
Cell c
14.8701
Å
α Angle
102.51
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 6.09 | 14.5171 | 16.1 | (0,0,1) |
| 6.84 | 12.9216 | 10.3 | (0,1,0) |
| 8.12 | 10.8948 | 5.4 | (0,1,-1) |
| 10.10 | 8.7559 | 2.5 | (0,1,1) |
| 12.19 | 7.2586 | 3.6 | (0,0,2) |
| 12.63 | 7.0099 | 2.2 | (0,1,-2) |
| 15.24 | 5.8136 | 1.3 | (0,1,2) |
| 20.19 | 4.3972 | 3.3 | (0,3,-1) |
| 20.41 | 4.3517 | 1.2 | (0,2,-3) |
| 20.62 | 4.3072 | 7.9 | (0,3,0) |
| 21.59 | 4.1160 | 3.2 | (0,3,-2) |
| 22.15 | 4.0136 | 2.7 | (1,1,0) |
| 22.58 | 3.9371 | 15.6 | (1,1,-1) |
| 23.39 | 3.8033 | 8.7 | (1,1,1) |
| 24.51 | 3.6316 | 4.0 | (0,3,-3) |
| 25.22 | 3.5317 | 2.6 | (1,2,-1) |
| 26.08 | 3.4164 | 7.8 | (1,1,2) |
| 26.25 | 3.3954 | 1.2 | (0,3,2) |
| 26.66 | 3.3443 | 2.9 | (1,2,1) |
| 26.71 | 3.3373 | 1.4 | (1,2,-2) |
| 26.92 | 3.3123 | 28.6 | (0,1,4) |
| 26.95 | 3.3089 | 6.5 | (0,4,-1) |
| 27.61 | 3.2304 | 19.8 | (0,4,0) |
| 27.69 | 3.2219 | 1.3 | (0,4,-2) |
Energy Properties
Formation Energy/atom
-0.76958
eV/atom
Energy/atom
-28.05307
eV/atom
Energy above Hull
0.0239
eV/atom
Uncorrected Energy
-28.0531
eV/atom
Volume/atom
28.98
ų
c/a Ratio
3.5217
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
Sb · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.626
Family
Binary Alloy
Matrix Element
Sb · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641945
Reference Citation
The crystal structure and related material properties of Tb2Sb5 were obtained from the Materials Project database (MP-ID: mp-641945, 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_Tb2Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22240578
_cell_length_b 13.23581016
_cell_length_c 14.87013658
_cell_angle_alpha 102.50958041
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Sb5
_chemical_formula_sum 'Tb8 Sb20'
_cell_volume 811.31753378
_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 0.75000000 0.66222739 0.14484756 1.0
Tb Tb1 1 0.25000000 0.04815716 0.36480911 1.0
Tb Tb2 1 0.25000000 0.33777261 0.85515244 1.0
Tb Tb3 1 0.25000000 0.33063697 0.57812043 1.0
Tb Tb4 1 0.75000000 0.95184284 0.63519089 1.0
Tb Tb5 1 0.75000000 0.66936303 0.42187957 1.0
Tb Tb6 1 0.25000000 0.60674834 0.77130598 1.0
Tb Tb7 1 0.75000000 0.39325166 0.22869402 1.0
Sb Sb8 1 0.75000000 0.15273579 0.82211644 1.0
Sb Sb9 1 0.25000000 0.13839926 0.67589661 1.0
Sb Sb10 1 0.25000000 0.85651698 0.47991275 1.0
Sb Sb11 1 0.75000000 0.71822405 0.94056428 1.0
Sb Sb12 1 0.25000000 0.85971829 0.77680589 1.0
Sb Sb13 1 0.75000000 0.42336716 0.44704527 1.0
Sb Sb14 1 0.75000000 0.86160074 0.32410339 1.0
Sb Sb15 1 0.25000000 0.28907921 0.35135542 1.0
Sb Sb16 1 0.75000000 0.71092079 0.64864458 1.0
Sb Sb17 1 0.75000000 0.14028171 0.22319411 1.0
Sb Sb18 1 0.25000000 0.58022179 0.97493404 1.0
Sb Sb19 1 0.25000000 0.57663284 0.55295473 1.0
Sb Sb20 1 0.75000000 0.42474255 0.73485766 1.0
Sb Sb21 1 0.25000000 0.57525745 0.26514234 1.0
Sb Sb22 1 0.75000000 0.14348302 0.52008725 1.0
Sb Sb23 1 0.75000000 0.97053266 0.89357560 1.0
Sb Sb24 1 0.25000000 0.28177595 0.05943572 1.0
Sb Sb25 1 0.25000000 0.02946734 0.10642440 1.0
Sb Sb26 1 0.25000000 0.84726421 0.17788356 1.0
Sb Sb27 1 0.75000000 0.41977821 0.02506596 1.0
