LuTc2
传统材料 TRAMP-ID: mp-1095487 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LuTc2
MP-ID
mp-1095487
Elements
2
Sites
12
Density
11.6495
g/cm³
Volume
211.51
ų
Cell a
5.2917
Å
Cell b
5.2910
Å
Cell c
8.7223
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 19.37 | 4.5832 | 3.0 | (1,0,-1,0) |
| 19.37 | 4.5826 | 3.0 | (0,1,-1,0) |
| 19.37 | 4.5823 | 3.0 | (1,-1,0,0) |
| 20.36 | 4.3612 | 3.9 | (0,0,0,2) |
| 28.25 | 3.1594 | 4.4 | (1,0,-1,2) |
| 28.25 | 3.1593 | 4.4 | (1,0,-1,-2) |
| 28.25 | 3.1592 | 4.4 | (0,1,-1,-2) |
| 28.25 | 3.1592 | 4.4 | (1,-1,0,2) |
| 28.25 | 3.1592 | 4.4 | (0,1,-1,2) |
| 28.25 | 3.1590 | 4.4 | (1,-1,0,-2) |
| 33.88 | 2.6461 | 95.5 | (1,1,-2,0) |
| 33.88 | 2.6459 | 95.5 | (2,-1,-1,0) |
| 33.88 | 2.6455 | 95.5 | (1,-2,1,0) |
| 36.60 | 2.4552 | 89.2 | (1,0,-1,3) |
| 36.60 | 2.4551 | 89.1 | (1,0,-1,-3) |
| 36.60 | 2.4550 | 89.2 | (0,1,-1,-3) |
| 36.60 | 2.4550 | 89.2 | (1,-1,0,3) |
| 36.60 | 2.4550 | 89.2 | (0,1,-1,3) |
| 36.61 | 2.4549 | 89.1 | (1,-1,0,-3) |
| 39.32 | 2.2916 | 26.3 | (2,0,-2,0) |
| 39.32 | 2.2913 | 26.2 | (0,2,-2,0) |
| 39.33 | 2.2911 | 26.2 | (2,-2,0,0) |
| 39.85 | 2.2622 | 100.0 | (1,1,-2,2) |
| 39.85 | 2.2622 | 100.0 | (1,1,-2,-2) |
Energy Properties
Formation Energy/atom
-0.30875
eV/atom
Energy/atom
-30.31182
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.3118
eV/atom
Volume/atom
17.63
ų
c/a Ratio
1.6483
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
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-1095487
Reference Citation
The crystal structure and related material properties of LuTc2 were obtained from the Materials Project database (MP-ID: mp-1095487, 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_LuTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29170236
_cell_length_b 5.29104045
_cell_length_c 8.72231932
_cell_angle_alpha 90.00277935
_cell_angle_beta 89.99672150
_cell_angle_gamma 119.99096771
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTc2
_chemical_formula_sum 'Lu4 Tc8'
_cell_volume 211.51375906
_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
Lu Lu0 1 0.66667328 0.33332665 0.56295807 1.0
Lu Lu1 1 0.33332668 0.66666554 0.43704645 1.0
Lu Lu2 1 0.33332557 0.66666619 0.06295374 1.0
Lu Lu3 1 0.66667434 0.33332764 0.93704317 1.0
Tc Tc4 1 0.00000035 0.99999741 0.50001724 1.0
Tc Tc5 1 0.00000028 0.99999817 0.99998275 1.0
Tc Tc6 1 0.17218991 0.34438630 0.74999524 1.0
Tc Tc7 1 0.17220061 0.82779341 0.75000603 1.0
Tc Tc8 1 0.65576150 0.82788170 0.74999367 1.0
Tc Tc9 1 0.82783282 0.65565894 0.25000378 1.0
Tc Tc10 1 0.82781186 0.17219587 0.24999393 1.0
Tc Tc11 1 0.34419781 0.17209818 0.25000593 1.0
