Basic Information
Formula
Ti2CdC
MP-ID
mp-9961
Elements
3
Sites
8
Density
6.1121
g/cm³
Volume
119.62
ų
Cell a
3.0904
Å
Cell b
3.0904
Å
Cell c
14.4633
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 |
|---|---|---|---|
| 12.24 | 7.2317 | 16.5 | (0,0,0,2) |
| 24.62 | 3.6158 | 13.4 | (0,0,0,4) |
| 33.48 | 2.6763 | 20.0 | (1,0,-1,0) |
| 34.07 | 2.6317 | 15.8 | (1,0,-1,1) |
| 35.77 | 2.5100 | 2.2 | (1,0,-1,2) |
| 35.77 | 2.5100 | 4.4 | (1,-1,0,2) |
| 37.30 | 2.4106 | 21.7 | (0,0,0,6) |
| 38.47 | 2.3400 | 100.0 | (1,0,-1,3) |
| 42.00 | 2.1512 | 2.1 | (1,0,-1,4) |
| 46.21 | 1.9645 | 4.3 | (1,0,-1,5) |
| 50.99 | 1.7911 | 16.4 | (1,0,-1,6) |
| 56.25 | 1.6355 | 1.9 | (1,0,-1,7) |
| 56.25 | 1.6355 | 3.8 | (1,-1,0,7) |
| 59.86 | 1.5452 | 12.1 | (2,-1,-1,0) |
| 59.86 | 1.5452 | 6.1 | (1,-2,1,0) |
| 61.35 | 1.5111 | 1.6 | (2,-1,-1,2) |
| 65.72 | 1.4209 | 3.1 | (2,-1,-1,4) |
| 65.72 | 1.4209 | 1.5 | (1,-2,1,4) |
| 68.05 | 1.3777 | 5.4 | (1,0,-1,9) |
| 68.05 | 1.3777 | 10.7 | (1,-1,0,9) |
| 70.35 | 1.3382 | 1.4 | (2,-2,0,0) |
| 70.70 | 1.3325 | 1.3 | (2,-2,0,1) |
| 72.69 | 1.3009 | 11.0 | (2,-1,-1,6) |
| 72.69 | 1.3009 | 5.5 | (1,-2,1,6) |
Energy Properties
Formation Energy/atom
-0.61006
eV/atom
Energy/atom
-14.59199
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.5920
eV/atom
Volume/atom
14.95
ų
c/a Ratio
4.6801
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
KVRH
112.721
GPa
GVRH
59.737
GPa
Young's Modulus E
152.306
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.887
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.236
Lame λ
72.896
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9961
Reference Citation
The crystal structure and related material properties of Ti2CdC were obtained from the Materials Project database (MP-ID: mp-9961, 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_Ti2CdC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09037302
_cell_length_b 3.09037253
_cell_length_c 14.46334469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CdC
_chemical_formula_sum 'Ti4 Cd2 C2'
_cell_volume 119.62477423
_cell_formula_units_Z 2
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
Ti Ti0 1 0.66666700 0.33333300 0.57821634 1.0
Ti Ti1 1 0.33333300 0.66666700 0.42178366 1.0
Ti Ti2 1 0.33333300 0.66666700 0.07821634 1.0
Ti Ti3 1 0.66666700 0.33333300 0.92178366 1.0
Cd Cd4 1 0.66666700 0.33333300 0.25000000 1.0
Cd Cd5 1 0.33333300 0.66666700 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
