TmTc2
传统材料 TRAMP-ID: mp-1102890 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TmTc2
MP-ID
mp-1102890
Elements
2
Sites
12
Density
11.3213
g/cm³
Volume
214.11
ų
Cell a
5.3091
Å
Cell b
5.3091
Å
Cell c
8.7714
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
Yes
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 |
|---|---|---|---|
| 19.31 | 4.5977 | 1.0 | (1,0,-1,0) |
| 28.12 | 3.1735 | 2.0 | (1,-1,0,2) |
| 28.12 | 3.1735 | 4.1 | (1,0,-1,2) |
| 33.77 | 2.6545 | 46.3 | (2,-1,-1,0) |
| 33.77 | 2.6545 | 23.1 | (1,1,-2,0) |
| 36.42 | 2.4672 | 44.0 | (1,-1,0,3) |
| 36.42 | 2.4672 | 88.0 | (1,0,-1,3) |
| 39.19 | 2.2989 | 6.4 | (2,-2,0,0) |
| 39.19 | 2.2989 | 12.9 | (2,0,-2,0) |
| 39.69 | 2.2710 | 100.0 | (2,-1,-1,2) |
| 39.69 | 2.2709 | 50.0 | (1,1,-2,2) |
| 40.57 | 2.2238 | 34.1 | (2,-2,0,1) |
| 40.57 | 2.2237 | 68.2 | (2,0,-2,1) |
| 41.17 | 2.1929 | 18.7 | (0,0,0,4) |
| 44.50 | 2.0361 | 3.3 | (2,-2,0,2) |
| 44.50 | 2.0361 | 6.5 | (2,0,-2,2) |
| 45.85 | 1.9793 | 3.4 | (1,-1,0,4) |
| 45.85 | 1.9793 | 6.9 | (1,0,-1,4) |
| 56.11 | 1.6390 | 3.0 | (1,-1,0,5) |
| 56.11 | 1.6390 | 5.9 | (1,0,-1,5) |
| 57.00 | 1.6156 | 1.5 | (3,-2,-1,2) |
| 57.00 | 1.6156 | 1.5 | (3,-1,-2,2) |
| 57.00 | 1.6156 | 1.5 | (2,1,-3,2) |
| 60.40 | 1.5326 | 4.3 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.27406
eV/atom
Energy/atom
-29.29085
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2909
eV/atom
Volume/atom
17.84
ų
c/a Ratio
1.6522
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Tc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102890
Reference Citation
The crystal structure and related material properties of TmTc2 were obtained from the Materials Project database (MP-ID: mp-1102890, 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_TmTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30906548
_cell_length_b 5.30906548
_cell_length_c 8.77141650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00200910
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTc2
_chemical_formula_sum 'Tm4 Tc8'
_cell_volume 214.10545712
_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
Tm Tm0 1 0.66666544 0.33333456 0.56292452 1.0
Tm Tm1 1 0.33333424 0.66666576 0.43709646 1.0
Tm Tm2 1 0.33333424 0.66666576 0.06290354 1.0
Tm Tm3 1 0.66666544 0.33333456 0.93707548 1.0
Tc Tc4 1 0.00000009 -0.00000009 0.49991133 1.0
Tc Tc5 1 0.00000009 -0.00000009 0.00008867 1.0
Tc Tc6 1 0.17183472 0.34366687 0.75000000 1.0
Tc Tc7 1 0.17182389 0.82817611 0.75000000 1.0
Tc Tc8 1 0.65633313 0.82816528 0.75000000 1.0
Tc Tc9 1 0.82814778 0.65630295 0.25000000 1.0
Tc Tc10 1 0.82816190 0.17183810 0.25000000 1.0
Tc Tc11 1 0.34369705 0.17185222 0.25000000 1.0
