Basic Information
Formula
Zr6FeTe2
MP-ID
mp-9381
Elements
3
Sites
9
Density
7.4307
g/cm³
Volume
191.82
ų
Cell a
7.8144
Å
Cell b
7.8144
Å
Cell c
3.6273
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 22.76 | 3.9072 | 7.9 | (2,-1,-1,0) |
| 24.54 | 3.6273 | 7.1 | (0,0,0,1) |
| 33.72 | 2.6583 | 100.0 | (2,-1,-1,1) |
| 35.08 | 2.5579 | 65.7 | (3,-1,-2,0) |
| 36.31 | 2.4743 | 82.0 | (2,0,-2,1) |
| 39.97 | 2.2558 | 14.3 | (0,3,-3,0) |
| 39.97 | 2.2558 | 28.6 | (3,0,-3,0) |
| 43.28 | 2.0904 | 39.2 | (3,-1,-2,1) |
| 46.48 | 1.9536 | 4.7 | (2,2,-4,0) |
| 46.48 | 1.9536 | 2.4 | (4,-2,-2,0) |
| 47.46 | 1.9156 | 2.7 | (3,0,-3,1) |
| 48.50 | 1.8770 | 5.7 | (3,1,-4,0) |
| 48.50 | 1.8770 | 2.9 | (4,-1,-3,0) |
| 50.31 | 1.8137 | 20.9 | (0,0,0,2) |
| 53.26 | 1.7200 | 2.2 | (4,-2,-2,1) |
| 54.22 | 1.6919 | 1.7 | (4,0,-4,0) |
| 55.09 | 1.6670 | 4.3 | (1,3,-4,1) |
| 55.09 | 1.6670 | 8.6 | (4,-1,-3,1) |
| 55.89 | 1.6451 | 1.4 | (2,-1,-1,2) |
| 59.54 | 1.5526 | 1.8 | (3,2,-5,0) |
| 60.37 | 1.5333 | 1.8 | (4,0,-4,1) |
| 62.81 | 1.4795 | 23.3 | (3,-1,-2,2) |
| 62.94 | 1.4768 | 3.9 | (1,4,-5,0) |
| 62.94 | 1.4768 | 7.8 | (5,-1,-4,0) |
Energy Properties
Formation Energy/atom
-0.62262
eV/atom
Energy/atom
-7.96071
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9665
eV/atom
Volume/atom
21.31
ų
c/a Ratio
0.4642
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8191
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004270
μB/ų
Elastic Properties
KVRH
114.770
GPa
GVRH
60.855
GPa
Young's Modulus E
155.144
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.886
Vickers Hardness Est.
7.531
GPa
Ductility
Brittle
Anisotropy
0.095
Lame λ
74.200
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0950
Homogeneous Poisson ν
0.2750
Debye Temperature
384.8
K
Sound Velocity
3,186.5
m/s
Homogeneity
0.2750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9381
Reference Citation
The crystal structure and related material properties of Zr6FeTe2 were obtained from the Materials Project database (MP-ID: mp-9381, 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_Zr6FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81437289
_cell_length_b 7.81437363
_cell_length_c 3.62729083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6FeTe2
_chemical_formula_sum 'Zr6 Fe1 Te2'
_cell_volume 191.82328625
_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 0.75835180 0.75835180 0.50000000 1.0
Zr Zr1 1 0.00000000 0.59622763 -0.00000000 1.0
Zr Zr2 1 0.24164820 0.00000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.24164820 0.50000000 1.0
Zr Zr4 1 0.59622763 0.00000000 0.00000000 1.0
Zr Zr5 1 0.40377237 0.40377237 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 -0.00000000 1.0
Te Te7 1 0.66666700 0.33333300 0.50000000 1.0
Te Te8 1 0.33333300 0.66666700 0.50000000 1.0
