YTc2
传统材料 TRAMP-ID: mp-1102030 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YTc2
MP-ID
mp-1102030
Elements
2
Sites
12
Density
8.6011
g/cm³
Volume
220.02
ų
Cell a
5.3519
Å
Cell b
5.3519
Å
Cell c
8.8697
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 |
|---|---|---|---|
| 19.15 | 4.6349 | 8.4 | (0,1,-1,0) |
| 19.15 | 4.6349 | 8.4 | (1,0,-1,0) |
| 19.15 | 4.6348 | 8.5 | (1,-1,0,0) |
| 20.02 | 4.4348 | 16.4 | (0,0,0,2) |
| 21.63 | 4.1079 | 2.6 | (0,1,-1,-1) |
| 21.63 | 4.1079 | 2.6 | (1,0,-1,-1) |
| 21.63 | 4.1079 | 2.6 | (0,1,-1,1) |
| 21.63 | 4.1079 | 2.6 | (1,0,-1,1) |
| 21.63 | 4.1078 | 2.6 | (1,-1,0,1) |
| 21.63 | 4.1078 | 2.6 | (1,-1,0,-1) |
| 33.49 | 2.6760 | 26.8 | (1,1,-2,0) |
| 33.49 | 2.6759 | 26.8 | (1,-2,1,0) |
| 33.49 | 2.6759 | 26.8 | (2,-1,-1,0) |
| 36.03 | 2.4926 | 37.6 | (0,1,-1,-3) |
| 36.03 | 2.4926 | 37.6 | (1,0,-1,-3) |
| 36.03 | 2.4926 | 75.3 | (1,0,-1,3) |
| 36.03 | 2.4926 | 37.6 | (1,-1,0,3) |
| 36.03 | 2.4926 | 37.6 | (1,-1,0,-3) |
| 38.86 | 2.3175 | 10.5 | (0,2,-2,0) |
| 38.86 | 2.3175 | 10.5 | (2,0,-2,0) |
| 38.86 | 2.3174 | 10.5 | (2,-2,0,0) |
| 39.32 | 2.2912 | 55.6 | (1,1,-2,-2) |
| 39.32 | 2.2912 | 55.6 | (1,1,-2,2) |
| 39.32 | 2.2912 | 55.6 | (1,-2,1,2) |
Energy Properties
Formation Energy/atom
-0.17548
eV/atom
Energy/atom
-24.25646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.2565
eV/atom
Volume/atom
18.33
ų
c/a Ratio
1.6573
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
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
0.703
Family
Binary Alloy
Matrix Element
Tc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102030
Reference Citation
The crystal structure and related material properties of YTc2 were obtained from the Materials Project database (MP-ID: mp-1102030, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35184663
_cell_length_b 5.35185134
_cell_length_c 8.86967356
_cell_angle_alpha 90.00006886
_cell_angle_beta 90.00003944
_cell_angle_gamma 119.99807542
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTc2
_chemical_formula_sum 'Y4 Tc8'
_cell_volume 220.01606383
_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
Y Y0 1 0.66667189 0.33332811 0.56298115 1.0
Y Y1 1 0.33332866 0.66667134 0.43701567 1.0
Y Y2 1 0.33332869 0.66667131 0.06298058 1.0
Y Y3 1 0.66667187 0.33332813 0.93702252 1.0
Tc Tc4 1 -0.00000022 0.99999922 0.50001436 1.0
Tc Tc5 1 -0.00000023 0.99999923 0.99998560 1.0
Tc Tc6 1 0.17122860 0.34244119 0.75000120 1.0
Tc Tc7 1 0.17121787 0.82878313 0.75000115 1.0
Tc Tc8 1 0.65755881 0.82877140 0.75000120 1.0
Tc Tc9 1 0.82877742 0.65757057 0.24999879 1.0
Tc Tc10 1 0.82878822 0.17121278 0.24999899 1.0
Tc Tc11 1 0.34243043 0.17122158 0.24999879 1.0
