TmCd2
传统材料 TRAMP-ID: mp-1008673 · Space group: P-3m1 (#164)
Basic Information
Formula
TmCd2
MP-ID
mp-1008673
Elements
2
Sites
3
Density
8.0697
g/cm³
Volume
81.02
ų
Cell a
5.4062
Å
Cell b
5.4062
Å
Cell c
3.2012
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 18.96 | 4.6819 | 2.2 | (1,-1,0,0) |
| 18.96 | 4.6819 | 4.5 | (1,0,-1,0) |
| 27.87 | 3.2012 | 49.8 | (0,0,0,1) |
| 33.14 | 2.7031 | 100.0 | (2,-1,-1,0) |
| 33.92 | 2.6425 | 8.0 | (1,0,-1,1) |
| 43.84 | 2.0653 | 86.8 | (2,-1,-1,1) |
| 48.16 | 1.8896 | 1.0 | (2,-2,0,1) |
| 48.16 | 1.8896 | 2.0 | (2,0,-2,1) |
| 57.59 | 1.6006 | 5.4 | (0,0,0,2) |
| 59.21 | 1.5606 | 6.1 | (3,-3,0,0) |
| 59.21 | 1.5606 | 12.2 | (3,0,-3,0) |
| 59.71 | 1.5487 | 2.2 | (3,-1,-2,1) |
| 59.71 | 1.5487 | 1.1 | (2,1,-3,1) |
| 61.20 | 1.5145 | 3.8 | (1,0,-1,2) |
| 66.67 | 1.4028 | 8.1 | (3,-3,0,1) |
| 66.67 | 1.4028 | 16.1 | (3,0,-3,1) |
| 68.08 | 1.3773 | 19.5 | (2,-1,-1,2) |
| 69.56 | 1.3515 | 7.5 | (4,-2,-2,0) |
| 69.56 | 1.3515 | 3.7 | (2,2,-4,0) |
| 71.39 | 1.3213 | 2.4 | (2,0,-2,2) |
| 76.51 | 1.2451 | 10.9 | (4,-2,-2,1) |
| 76.51 | 1.2451 | 5.4 | (2,2,-4,1) |
| 81.00 | 1.1871 | 3.4 | (3,-1,-2,2) |
| 87.25 | 1.1174 | 3.4 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
0.16221
eV/atom
Energy/atom
-1.97196
eV/atom
Energy above Hull
0.4183
eV/atom
Uncorrected Energy
-1.9720
eV/atom
Volume/atom
27.01
ų
c/a Ratio
0.5921
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Cd · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008673
Reference Citation
The crystal structure and related material properties of TmCd2 were obtained from the Materials Project database (MP-ID: mp-1008673, 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_TmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40616455
_cell_length_b 5.40616455
_cell_length_c 3.20116400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000677
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCd2
_chemical_formula_sum 'Tm1 Cd2'
_cell_volume 81.02462834
_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 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666700 0.33333300 0.95279900 1.0
Cd Cd2 1 0.33333300 0.66666700 0.04720100 1.0
