TmMg5
传统材料 TRAMP-ID: mp-979081 · Space group: P-6m2 (#187)
Basic Information
Formula
TmMg5
MP-ID
mp-979081
Elements
2
Sites
6
Density
3.3634
g/cm³
Volume
143.40
ų
Cell a
3.2316
Å
Cell b
3.2316
Å
Cell c
15.8585
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 5.57 | 15.8585 | 100.0 | (0,0,0,1) |
| 11.16 | 7.9293 | 24.7 | (0,0,0,2) |
| 16.77 | 5.2862 | 10.7 | (0,0,0,3) |
| 22.43 | 3.9646 | 5.9 | (0,0,0,4) |
| 28.13 | 3.1717 | 4.0 | (0,0,0,5) |
| 31.98 | 2.7988 | 4.2 | (1,-1,0,0) |
| 31.98 | 2.7982 | 4.2 | (1,0,-1,0) |
| 31.98 | 2.7982 | 4.2 | (0,1,-1,0) |
| 32.48 | 2.7562 | 2.2 | (1,-1,0,-1) |
| 32.48 | 2.7562 | 2.2 | (1,-1,0,1) |
| 32.49 | 2.7556 | 4.3 | (1,0,-1,-1) |
| 32.49 | 2.7556 | 4.4 | (1,0,-1,1) |
| 33.92 | 2.6431 | 8.3 | (0,0,0,6) |
| 33.97 | 2.6392 | 2.1 | (1,-1,0,-2) |
| 33.97 | 2.6392 | 2.1 | (1,-1,0,2) |
| 33.97 | 2.6387 | 4.2 | (1,0,-1,-2) |
| 33.97 | 2.6387 | 4.1 | (1,0,-1,2) |
| 36.32 | 2.4735 | 5.7 | (1,-1,0,-3) |
| 36.32 | 2.4735 | 5.7 | (1,-1,0,3) |
| 36.33 | 2.4731 | 11.3 | (1,0,-1,-3) |
| 36.33 | 2.4731 | 11.3 | (1,0,-1,3) |
| 39.41 | 2.2865 | 1.1 | (1,-1,0,-4) |
| 39.41 | 2.2865 | 1.1 | (1,-1,0,4) |
| 39.41 | 2.2861 | 2.3 | (1,0,-1,-4) |
Energy Properties
Formation Energy/atom
0.02778
eV/atom
Energy/atom
-9.30015
eV/atom
Energy above Hull
0.0599
eV/atom
Uncorrected Energy
-9.3001
eV/atom
Volume/atom
23.90
ų
c/a Ratio
4.9074
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0049
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.757
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979081
Reference Citation
The crystal structure and related material properties of TmMg5 were obtained from the Materials Project database (MP-ID: mp-979081, 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_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23155478
_cell_length_b 3.23155438
_cell_length_c 15.85849865
_cell_angle_alpha 89.99992307
_cell_angle_beta 90.00007516
_cell_angle_gamma 120.01460097
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg5
_chemical_formula_sum 'Tm1 Mg5'
_cell_volume 143.40086659
_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
Tm Tm0 1 0.66667977 0.33332038 0.83295068 1.0
Mg Mg1 1 -0.00001844 0.00001853 0.00882063 1.0
Mg Mg2 1 0.66669019 0.33330958 0.17173191 1.0
Mg Mg3 1 -0.00001547 0.00001541 0.33386040 1.0
Mg Mg4 1 0.66668672 0.33331319 0.49538683 1.0
Mg Mg5 1 -0.00002177 0.00002191 0.65724854 1.0
