TiFeTe
Elasticity Data ELAMP-ID: mp-961673 · Space group: F-43m (#216)
Basic Information
Formula
TiFeTe
MP-ID
mp-961673
Elements
3
Sites
3
Density
7.6828
g/cm³
Volume
50.00
ų
Cell a
4.1351
Å
Cell b
4.1351
Å
Cell c
4.1351
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 26.40 | 3.3763 | 28.1 | (1,0,0) |
| 26.40 | 3.3763 | 28.1 | (1,1,1) |
| 30.57 | 2.9239 | 26.0 | (1,0,1) |
| 30.57 | 2.9239 | 13.0 | (1,1,0) |
| 43.79 | 2.0675 | 20.0 | (1,-1,0) |
| 43.79 | 2.0675 | 100.0 | (2,1,1) |
| 51.85 | 1.7632 | 8.8 | (2,0,1) |
| 51.85 | 1.7632 | 8.8 | (2,1,2) |
| 51.85 | 1.7632 | 8.8 | (2,1,0) |
| 54.35 | 1.6881 | 5.0 | (2,0,0) |
| 54.35 | 1.6881 | 5.0 | (2,2,2) |
| 63.65 | 1.4620 | 12.4 | (2,0,2) |
| 63.65 | 1.4620 | 6.2 | (2,2,0) |
| 70.15 | 1.3416 | 1.8 | (2,-1,0) |
| 70.15 | 1.3416 | 1.8 | (3,1,1) |
| 70.15 | 1.3416 | 1.8 | (1,3,1) |
| 70.15 | 1.3416 | 1.8 | (2,2,3) |
| 70.15 | 1.3416 | 3.5 | (3,2,2) |
| 72.25 | 1.3076 | 2.1 | (2,-1,1) |
| 72.25 | 1.3076 | 4.3 | (3,1,2) |
| 72.25 | 1.3076 | 2.1 | (2,1,3) |
| 72.25 | 1.3076 | 4.3 | (3,2,1) |
| 80.46 | 1.1937 | 6.2 | (3,0,1) |
| 80.46 | 1.1937 | 6.2 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.65088
eV/atom
Energy/atom
-7.15382
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9968
eV/atom
Volume/atom
16.67
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.985
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
146.311
GPa
GVRH
73.592
GPa
Young's Modulus E
189.075
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.988
Vickers Hardness Est.
8.065
GPa
Ductility
Brittle
Anisotropy
0.207
Lame λ
97.250
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2070
Homogeneous Poisson ν
0.2850
Debye Temperature
525.3
K
Sound Velocity
3,450.4
m/s
Homogeneity
0.2850
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961673
Reference Citation
The crystal structure and related material properties of TiFeTe were obtained from the Materials Project database (MP-ID: mp-961673, 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_TiFeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13505529
_cell_length_b 4.13505525
_cell_length_c 4.13505516
_cell_angle_alpha 60.00000068
_cell_angle_beta 60.00000101
_cell_angle_gamma 60.00005531
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeTe
_chemical_formula_sum 'Ti1 Fe1 Te1'
_cell_volume 49.99529476
_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
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0
Te Te2 1 0.00000000 -0.00000000 -0.00000000 1.0
