FeTe
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-10761 · Space group: P6_3/mmc (#194)
Basic Information
Formula
FeTe
MP-ID
mp-10761
Elements
2
Sites
4
Density
8.2179
g/cm³
Volume
74.14
ų
Cell a
4.1045
Å
Cell b
4.1045
Å
Cell c
5.0812
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
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.70 | 2.9127 | 100.0 | (1,0,-1,1) |
| 30.70 | 2.9127 | 50.0 | (1,-1,0,1) |
| 35.33 | 2.5406 | 6.2 | (0,0,0,2) |
| 43.80 | 2.0669 | 70.5 | (1,0,-1,2) |
| 44.13 | 2.0523 | 79.1 | (2,-1,-1,0) |
| 54.71 | 1.6777 | 19.3 | (2,0,-2,1) |
| 54.71 | 1.6777 | 9.6 | (2,-2,0,1) |
| 57.75 | 1.5965 | 9.7 | (2,-1,-1,2) |
| 60.56 | 1.5290 | 21.2 | (1,0,-1,3) |
| 63.92 | 1.4563 | 14.4 | (2,0,-2,2) |
| 63.92 | 1.4563 | 7.2 | (2,-2,0,2) |
| 72.81 | 1.2989 | 8.1 | (2,1,-3,1) |
| 72.82 | 1.2989 | 8.1 | (3,-1,-2,1) |
| 72.82 | 1.2989 | 8.1 | (3,-2,-1,1) |
| 74.73 | 1.2703 | 5.2 | (0,0,0,4) |
| 77.91 | 1.2261 | 6.7 | (2,0,-2,3) |
| 77.91 | 1.2261 | 3.4 | (2,-2,0,3) |
| 80.95 | 1.1877 | 7.1 | (2,1,-3,2) |
| 80.95 | 1.1877 | 7.1 | (3,-1,-2,2) |
| 80.95 | 1.1877 | 7.1 | (3,-2,-1,2) |
| 81.18 | 1.1849 | 8.3 | (3,0,-3,0) |
| 81.18 | 1.1849 | 4.2 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.16270
eV/atom
Energy/atom
-5.96937
eV/atom
Energy above Hull
0.1838
eV/atom
Uncorrected Energy
-5.7584
eV/atom
Volume/atom
18.53
ų
c/a Ratio
1.2379
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.6994
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.049900
μB/ų
Elastic Properties
KVRH
61.500
GPa
GVRH
46.767
GPa
Young's Modulus E
111.929
GPa
Poisson Ratio ν
0.197
Pugh Ratio K/G
1.315
Vickers Hardness Est.
10.765
GPa
Ductility
Ductile
Anisotropy
0.084
Lame λ
30.322
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.587
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0840
Homogeneous Poisson ν
0.1970
Debye Temperature
440.1
K
Sound Velocity
2,632.7
m/s
Homogeneity
0.1970
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10761
Reference Citation
The crystal structure and related material properties of FeTe were obtained from the Materials Project database (MP-ID: mp-10761, 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_FeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10453338
_cell_length_b 4.10453338
_cell_length_c 5.08118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999002
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe
_chemical_formula_sum 'Fe2 Te2'
_cell_volume 74.13499571
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.33333300 0.66666700 0.25000000 1.0
Te Te3 1 0.66666700 0.33333300 0.75000000 1.0
