Tm3Lu
Traditional Materials TRAMP-ID: mp-972416 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tm3Lu
MP-ID
mp-972416
Elements
2
Sites
8
Density
9.4559
g/cm³
Volume
239.45
ų
Cell a
7.1054
Å
Cell b
7.1054
Å
Cell c
5.4766
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 |
|---|---|---|---|
| 29.02 | 3.0767 | 36.1 | (2,0,-2,0) |
| 32.70 | 2.7383 | 35.3 | (0,0,0,2) |
| 33.40 | 2.6824 | 50.0 | (2,-2,0,1) |
| 33.40 | 2.6824 | 100.0 | (2,0,-2,1) |
| 44.28 | 2.0455 | 23.1 | (2,0,-2,2) |
| 51.44 | 1.7763 | 19.9 | (4,-2,-2,0) |
| 51.44 | 1.7763 | 9.9 | (2,2,-4,0) |
| 58.82 | 1.5700 | 30.0 | (2,0,-2,3) |
| 60.15 | 1.5384 | 1.6 | (4,-4,0,0) |
| 60.15 | 1.5384 | 3.1 | (4,0,-4,0) |
| 62.30 | 1.4903 | 22.4 | (4,-2,-2,2) |
| 62.30 | 1.4903 | 11.2 | (2,2,-4,2) |
| 62.74 | 1.4810 | 16.5 | (4,0,-4,1) |
| 62.74 | 1.4810 | 8.2 | (0,4,-4,1) |
| 68.54 | 1.3692 | 4.2 | (0,0,0,4) |
| 70.17 | 1.3412 | 2.0 | (4,-4,0,2) |
| 70.17 | 1.3412 | 3.9 | (4,0,-4,2) |
| 76.09 | 1.2509 | 4.7 | (2,0,-2,4) |
| 81.89 | 1.1764 | 3.9 | (4,-4,0,3) |
| 81.89 | 1.1764 | 7.9 | (4,0,-4,3) |
| 83.05 | 1.1629 | 1.9 | (6,-2,-4,0) |
| 83.05 | 1.1629 | 1.3 | (4,2,-6,0) |
| 85.33 | 1.1375 | 14.3 | (6,-2,-4,1) |
| 85.33 | 1.1375 | 3.6 | (4,2,-6,1) |
Energy Properties
Formation Energy/atom
0.00098
eV/atom
Energy/atom
-35.85978
eV/atom
Energy above Hull
0.0146
eV/atom
Uncorrected Energy
-35.8598
eV/atom
Volume/atom
29.93
ų
c/a Ratio
0.7708
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 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
0.632
Family
Binary Alloy
Matrix Element
Tm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972416
Reference Citation
The crystal structure and related material properties of Tm3Lu were obtained from the Materials Project database (MP-ID: mp-972416, 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_Tm3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10535752
_cell_length_b 7.10535733
_cell_length_c 5.47662513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Lu
_chemical_formula_sum 'Tm6 Lu2'
_cell_volume 239.45034037
_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
Tm Tm0 1 0.83272218 0.16727782 0.74999800 1.0
Tm Tm1 1 0.33455564 0.16727782 0.74999800 1.0
Tm Tm2 1 0.83272218 0.66544336 0.74999800 1.0
Tm Tm3 1 0.16727782 0.83272218 0.24999900 1.0
Tm Tm4 1 0.16727782 0.33455664 0.24999900 1.0
Tm Tm5 1 0.66544336 0.83272218 0.24999900 1.0
Lu Lu6 1 0.66666600 0.33333100 0.24999900 1.0
Lu Lu7 1 0.33333400 0.66666700 0.74999800 1.0
