Fe
传统材料 TRAMP-ID: mp-1096950 · Space group: P6/mmm (#191)
Basic Information
Formula
Fe
MP-ID
mp-1096950
Elements
1
Sites
1
Density
7.2309
g/cm³
Volume
12.82
ų
Cell a
2.3903
Å
Cell b
2.4890
Å
Cell c
2.4890
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6/mmm
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 37.63 | 2.3903 | 46.0 | (1,0,-1,0) |
| 41.91 | 2.1555 | 100.0 | (0,1,-1,-1) |
| 57.58 | 1.6008 | 72.3 | (1,1,-2,-1) |
| 76.55 | 1.2445 | 14.4 | (0,1,-1,-2) |
| 80.34 | 1.1952 | 4.2 | (2,0,-2,0) |
| 88.60 | 1.1039 | 19.5 | (1,2,-3,-1) |
Energy Properties
Formation Energy/atom
0.47670
eV/atom
Energy/atom
-7.99332
eV/atom
Energy above Hull
0.4767
eV/atom
Uncorrected Energy
-7.9933
eV/atom
Volume/atom
12.82
ų
c/a Ratio
1.0413
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.8289
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.220580
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Pure Metal
Matrix Element
Fe · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096950
Reference Citation
The crystal structure and related material properties of Fe were obtained from the Materials Project database (MP-ID: mp-1096950, 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_Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.39034144
_cell_length_b 2.48900390
_cell_length_c 2.48900390
_cell_angle_alpha 120.00000314
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe
_chemical_formula_sum Fe1
_cell_volume 12.82453751
_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
Fe Fe0 1 -0.00000000 -0.00000000 0.00000000 1.0
