Basic Information
Formula
Zr3Fe
MP-ID
mp-31205
Elements
2
Sites
8
Density
6.8543
g/cm³
Volume
159.66
ų
Cell a
3.2627
Å
Cell b
5.7017
Å
Cell c
8.9568
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
106.63
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 16.22 | 5.4634 | 18.8 | (0,1,0) |
| 19.82 | 4.4784 | 2.9 | (0,0,2) |
| 28.55 | 3.1263 | 6.0 | (1,0,0) |
| 30.28 | 2.9517 | 8.0 | (1,0,1) |
| 30.28 | 2.9517 | 7.9 | (1,0,-1) |
| 32.78 | 2.7317 | 52.9 | (0,2,0) |
| 34.22 | 2.6200 | 97.8 | (0,1,3) |
| 34.23 | 2.6198 | 97.8 | (0,1,-3) |
| 34.32 | 2.6129 | 30.5 | (0,2,1) |
| 34.32 | 2.6128 | 30.5 | (0,2,-1) |
| 35.00 | 2.5635 | 100.0 | (1,0,2) |
| 35.00 | 2.5635 | 99.7 | (1,0,-2) |
| 36.99 | 2.4302 | 60.8 | (1,1,0) |
| 38.38 | 2.3455 | 87.6 | (1,1,1) |
| 38.38 | 2.3454 | 87.5 | (1,1,-1) |
| 38.61 | 2.3322 | 23.8 | (0,2,2) |
| 38.61 | 2.3320 | 23.9 | (0,2,-2) |
| 40.28 | 2.2392 | 26.7 | (0,0,4) |
| 41.84 | 2.1592 | 41.2 | (1,0,3) |
| 41.84 | 2.1592 | 41.7 | (1,0,-3) |
| 42.31 | 2.1360 | 32.0 | (1,1,2) |
| 42.31 | 2.1360 | 31.7 | (1,1,-2) |
| 44.98 | 2.0155 | 2.2 | (0,2,3) |
| 44.98 | 2.0153 | 2.1 | (0,2,-3) |
Energy Properties
Formation Energy/atom
-0.10947
eV/atom
Energy/atom
-8.63775
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6473
eV/atom
Volume/atom
19.96
ų
c/a Ratio
2.7452
Electronic Properties
Metallic
Metal
Band Gap
0
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
102.072
GPa
GVRH
37.707
GPa
Young's Modulus E
100.719
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.707
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.123
Lame λ
76.934
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.851
Family
Zr-based Alloy
Matrix Element
Zr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31205
Reference Citation
The crystal structure and related material properties of Zr3Fe were obtained from the Materials Project database (MP-ID: mp-31205, 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_Zr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26272192
_cell_length_b 5.70173508
_cell_length_c 8.95679822
_cell_angle_alpha 89.99611257
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.62560369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Fe
_chemical_formula_sum 'Zr6 Fe2'
_cell_volume 159.65910874
_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
Zr Zr0 1 0.41931451 0.83862601 0.74982474 1.0
Zr Zr1 1 0.58073633 0.16147366 0.25017591 1.0
Zr Zr2 1 0.13839774 0.27679547 0.93791552 1.0
Zr Zr3 1 0.86158036 0.72315971 0.06193490 1.0
Zr Zr4 1 0.86157563 0.72315227 0.43821415 1.0
Zr Zr5 1 0.13839804 0.27679509 0.56193859 1.0
Fe Fe6 1 0.73273514 0.46547027 0.74981871 1.0
Fe Fe7 1 0.26726325 0.53452551 0.25018048 1.0
