Tb3Nd
Traditional Materials TRAMP-ID: mp-978008 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tb3Nd
MP-ID
mp-978008
Elements
2
Sites
8
Density
7.5856
g/cm³
Volume
271.89
ų
Cell a
7.3262
Å
Cell b
7.3262
Å
Cell c
5.8494
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 28.13 | 3.1723 | 23.5 | (2,-2,0,0) |
| 28.13 | 3.1723 | 11.7 | (2,0,-2,0) |
| 30.57 | 2.9247 | 37.9 | (0,0,0,2) |
| 32.10 | 2.7886 | 100.0 | (2,-2,0,1) |
| 32.10 | 2.7886 | 50.0 | (2,0,-2,1) |
| 42.02 | 2.1503 | 16.0 | (2,-2,0,2) |
| 42.02 | 2.1503 | 8.0 | (2,0,-2,2) |
| 49.78 | 1.8316 | 9.8 | (2,-4,2,0) |
| 49.78 | 1.8315 | 19.5 | (4,-2,-2,0) |
| 55.30 | 1.6611 | 21.5 | (2,-2,0,3) |
| 55.30 | 1.6611 | 10.7 | (2,0,-2,3) |
| 58.16 | 1.5862 | 1.5 | (4,-4,0,0) |
| 58.16 | 1.5862 | 1.5 | (0,4,-4,0) |
| 58.16 | 1.5862 | 1.5 | (4,0,-4,0) |
| 59.56 | 1.5523 | 11.4 | (2,-4,2,2) |
| 59.56 | 1.5523 | 11.4 | (4,-2,-2,2) |
| 59.56 | 1.5523 | 11.4 | (2,2,-4,2) |
| 60.47 | 1.5309 | 8.2 | (4,-4,0,1) |
| 60.47 | 1.5309 | 8.2 | (0,4,-4,1) |
| 60.47 | 1.5309 | 8.2 | (4,0,-4,1) |
| 63.63 | 1.4624 | 4.7 | (0,0,0,4) |
| 67.13 | 1.3943 | 4.0 | (4,-4,0,2) |
| 67.13 | 1.3943 | 2.0 | (4,0,-4,2) |
| 70.97 | 1.3280 | 1.7 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
0.00474
eV/atom
Energy/atom
-30.76959
eV/atom
Energy above Hull
0.0047
eV/atom
Uncorrected Energy
-30.7696
eV/atom
Volume/atom
33.99
ų
c/a Ratio
0.7984
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.8142
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.718
Family
Binary Alloy
Matrix Element
Tb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978008
Reference Citation
The crystal structure and related material properties of Tb3Nd were obtained from the Materials Project database (MP-ID: mp-978008, 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_Tb3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32616095
_cell_length_b 7.32618407
_cell_length_c 5.84938650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00011200
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Nd
_chemical_formula_sum 'Tb6 Nd2'
_cell_volume 271.89094333
_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 0.67099851 0.83549826 0.25000000 1.0
Tb Tb1 1 0.16452409 0.32899307 0.25000000 1.0
Tb Tb2 1 0.83551589 0.16453848 0.74999900 1.0
Tb Tb3 1 0.32901150 0.16450725 0.74999900 1.0
Tb Tb4 1 0.83551689 0.67098041 0.74999900 1.0
Tb Tb5 1 0.16452409 0.83553102 0.25000000 1.0
Nd Nd6 1 0.66662214 0.33331157 0.25000000 1.0
Nd Nd7 1 0.33328789 0.66664495 0.74999900 1.0
