Basic Information
Formula
Zr6Al2Fe
MP-ID
mp-11038
Elements
3
Sites
9
Density
6.0278
g/cm³
Volume
181.03
ų
Cell a
7.9445
Å
Cell b
7.9448
Å
Cell c
3.3119
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
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.87 | 6.8804 | 19.6 | (0,1,-1,0) |
| 12.87 | 6.8802 | 19.6 | (1,-1,0,0) |
| 12.87 | 6.8802 | 19.6 | (1,0,-1,0) |
| 22.38 | 3.9724 | 11.1 | (1,-2,1,0) |
| 22.38 | 3.9723 | 11.1 | (1,1,-2,0) |
| 22.38 | 3.9722 | 11.1 | (2,-1,-1,0) |
| 25.90 | 3.4402 | 5.8 | (0,2,-2,0) |
| 25.90 | 3.4401 | 5.8 | (2,-2,0,0) |
| 25.90 | 3.4401 | 5.8 | (2,0,-2,0) |
| 29.94 | 2.9842 | 4.5 | (0,1,-1,1) |
| 29.94 | 2.9842 | 4.5 | (1,-1,0,1) |
| 29.94 | 2.9841 | 4.5 | (1,0,-1,1) |
| 34.49 | 2.6006 | 36.8 | (1,-3,2,0) |
| 34.49 | 2.6005 | 36.8 | (1,2,-3,0) |
| 34.49 | 2.6005 | 36.8 | (2,-3,1,0) |
| 34.49 | 2.6005 | 36.8 | (2,1,-3,0) |
| 34.49 | 2.6005 | 36.8 | (3,-2,-1,0) |
| 34.49 | 2.6004 | 36.8 | (3,-1,-2,0) |
| 35.28 | 2.5438 | 100.0 | (1,-2,1,1) |
| 35.28 | 2.5438 | 100.0 | (1,1,-2,1) |
| 35.28 | 2.5437 | 100.0 | (2,-1,-1,1) |
| 37.70 | 2.3859 | 59.8 | (0,2,-2,1) |
| 37.70 | 2.3859 | 59.8 | (2,-2,0,1) |
| 37.70 | 2.3859 | 59.8 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.30235
eV/atom
Energy/atom
-7.77428
eV/atom
Energy above Hull
0.0098
eV/atom
Uncorrected Energy
-18.5350
eV/atom
Volume/atom
20.11
ų
c/a Ratio
0.4169
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0019
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
101.192
GPa
GVRH
46.350
GPa
Young's Modulus E
120.632
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.183
Vickers Hardness Est.
4.567
GPa
Ductility
Brittle
Anisotropy
0.003
Lame λ
70.292
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
0.0030
Homogeneous Poisson ν
0.3010
Debye Temperature
339.0
K
Sound Velocity
3,097.9
m/s
Homogeneity
0.3010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11038
Reference Citation
The crystal structure and related material properties of Zr6Al2Fe were obtained from the Materials Project database (MP-ID: mp-11038, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr6Al2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94446977
_cell_length_b 7.94477041
_cell_length_c 3.31188091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99951535
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Al2Fe
_chemical_formula_sum 'Zr6 Al2 Fe1'
_cell_volume 181.03132610
_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 0.60143883 -0.00000252 0.00000000 1.0
Zr Zr1 1 0.39855521 0.39855824 0.00000000 1.0
Zr Zr2 1 0.00000276 0.60144153 -0.00000000 1.0
Zr Zr3 1 0.00000692 0.24808437 0.50000000 1.0
Zr Zr4 1 0.75192445 0.75192232 0.50000000 1.0
Zr Zr5 1 0.24807786 0.00000528 0.50000000 1.0
Al Al6 1 0.33334567 0.66668734 0.50000000 1.0
Al Al7 1 0.66664435 0.33330404 0.50000000 1.0
Fe Fe8 1 0.00000494 0.99999839 0.00000000 1.0
