ZrFeTe
弹性数据 ELAMP-ID: mp-961649 · Space group: F-43m (#216)
Basic Information
Formula
ZrFeTe
MP-ID
mp-961649
Elements
3
Sites
3
Density
7.9477
g/cm³
Volume
57.39
ų
Cell a
4.3296
Å
Cell b
4.3296
Å
Cell c
4.3296
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
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.19 | 3.5351 | 15.3 | (1,1,1) |
| 29.17 | 3.0615 | 43.7 | (1,1,0) |
| 41.72 | 2.1648 | 100.0 | (2,1,1) |
| 49.36 | 1.8461 | 7.0 | (2,2,1) |
| 51.72 | 1.7675 | 11.8 | (2,2,2) |
| 60.48 | 1.5307 | 16.1 | (2,2,0) |
| 66.57 | 1.4047 | 2.7 | (3,2,2) |
| 68.54 | 1.3691 | 15.2 | (3,2,1) |
| 76.17 | 1.2498 | 31.9 | (3,3,2) |
| 81.72 | 1.1784 | 2.0 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.67253
eV/atom
Energy/atom
-7.39287
eV/atom
Energy above Hull
0.0666
eV/atom
Uncorrected Energy
-7.2522
eV/atom
Volume/atom
19.13
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.129
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
135.818
GPa
GVRH
74.150
GPa
Young's Modulus E
188.201
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.832
Vickers Hardness Est.
9.232
GPa
Ductility
Brittle
Anisotropy
0.327
Lame λ
86.385
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3270
Homogeneous Poisson ν
0.2690
Debye Temperature
465.8
K
Sound Velocity
3,398.7
m/s
Homogeneity
0.2690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961649
Reference Citation
The crystal structure and related material properties of ZrFeTe were obtained from the Materials Project database (MP-ID: mp-961649, 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_ZrFeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32955542
_cell_length_b 4.32955542
_cell_length_c 4.32955542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFeTe
_chemical_formula_sum 'Zr1 Fe1 Te1'
_cell_volume 57.38718381
_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
Zr Zr0 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
