Tm3Mg
Traditional Materials TRAMP-ID: mp-980660 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tm3Mg
MP-ID
mp-980660
Elements
2
Sites
8
Density
7.7866
g/cm³
Volume
226.52
ų
Cell a
6.8960
Å
Cell b
6.8960
Å
Cell c
5.5003
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 |
|---|---|---|---|
| 14.83 | 5.9721 | 4.4 | (1,-1,0,0) |
| 14.83 | 5.9721 | 4.4 | (0,1,-1,0) |
| 14.83 | 5.9721 | 4.4 | (1,0,-1,0) |
| 21.97 | 4.0458 | 7.9 | (1,-1,0,-1) |
| 21.97 | 4.0458 | 7.9 | (1,-1,0,1) |
| 21.97 | 4.0458 | 7.9 | (0,1,-1,1) |
| 21.97 | 4.0458 | 23.6 | (1,0,-1,1) |
| 25.84 | 3.4480 | 6.5 | (1,-2,1,0) |
| 25.84 | 3.4480 | 6.5 | (2,-1,-1,0) |
| 25.84 | 3.4480 | 6.5 | (1,1,-2,0) |
| 29.92 | 2.9861 | 15.7 | (2,-2,0,0) |
| 29.92 | 2.9861 | 15.7 | (0,2,-2,0) |
| 29.92 | 2.9861 | 15.7 | (2,0,-2,0) |
| 32.56 | 2.7502 | 50.6 | (0,0,0,2) |
| 34.17 | 2.6243 | 33.3 | (2,-2,0,-1) |
| 34.17 | 2.6243 | 33.3 | (2,-2,0,1) |
| 34.17 | 2.6243 | 33.3 | (0,2,-2,1) |
| 34.17 | 2.6243 | 100.0 | (2,0,-2,1) |
| 35.95 | 2.4980 | 1.1 | (1,0,-1,2) |
| 42.02 | 2.1500 | 1.8 | (1,-2,1,-2) |
| 42.02 | 2.1500 | 5.5 | (2,-1,-1,2) |
| 42.02 | 2.1500 | 1.8 | (1,1,-2,2) |
| 42.02 | 2.1500 | 1.8 | (1,1,-2,-2) |
| 43.33 | 2.0882 | 1.0 | (2,-3,1,-1) |
Energy Properties
Formation Energy/atom
0.00688
eV/atom
Energy/atom
-27.37623
eV/atom
Energy above Hull
0.0483
eV/atom
Uncorrected Energy
-27.3762
eV/atom
Volume/atom
28.32
ų
c/a Ratio
0.7976
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0091
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000040
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
0.689
Family
Binary Alloy
Matrix Element
Tm · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980660
Reference Citation
The crystal structure and related material properties of Tm3Mg were obtained from the Materials Project database (MP-ID: mp-980660, 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_Tm3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89600006
_cell_length_b 6.89600291
_cell_length_c 5.50031689
_cell_angle_alpha 89.99997445
_cell_angle_beta 90.00000915
_cell_angle_gamma 120.00027760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Mg
_chemical_formula_sum 'Tm6 Mg2'
_cell_volume 226.52274746
_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 0.16915359 0.33830536 0.24999953 1.0
Tm Tm1 1 0.16915279 0.83084685 0.24999922 1.0
Tm Tm2 1 0.66169506 0.83084709 0.24999949 1.0
Tm Tm3 1 0.33830489 0.16915354 0.74999935 1.0
Tm Tm4 1 0.83084713 0.16915353 0.74999933 1.0
Tm Tm5 1 0.83084676 0.66169478 0.74999965 1.0
Mg Mg6 1 0.66666718 0.33333375 0.24999970 1.0
Mg Mg7 1 0.33333359 0.66666709 0.74999973 1.0
