Nd2Fe
Traditional Materials TRAMP-ID: mp-1072880 · Space group: R-3m (#166)
Basic Information
Formula
Nd2Fe
MP-ID
mp-1072880
Elements
2
Sites
6
Density
7.1737
g/cm³
Volume
159.41
ų
Cell a
7.3507
Å
Cell b
7.3507
Å
Cell c
7.3507
Å
α Angle
41.78
°
β Angle
41.78
°
γ Angle
41.78
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
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 |
|---|---|---|---|
| 13.22 | 6.6988 | 2.8 | (1,1,1) |
| 20.05 | 4.4281 | 3.9 | (1,0,0) |
| 26.46 | 3.3683 | 83.7 | (2,1,1) |
| 29.69 | 3.0093 | 2.9 | (2,1,2) |
| 29.69 | 3.0093 | 1.4 | (2,2,1) |
| 34.21 | 2.6210 | 100.0 | (1,0,-1) |
| 36.82 | 2.4408 | 1.2 | (2,1,0) |
| 37.05 | 2.4264 | 1.9 | (2,2,3) |
| 37.05 | 2.4264 | 3.7 | (3,2,2) |
| 41.07 | 2.1980 | 37.6 | (3,2,3) |
| 41.07 | 2.1980 | 18.8 | (3,3,2) |
| 43.76 | 2.0685 | 22.0 | (2,2,0) |
| 45.92 | 1.9764 | 1.2 | (3,1,1) |
| 51.31 | 1.7805 | 2.1 | (3,3,1) |
| 54.48 | 1.6842 | 8.1 | (2,2,4) |
| 54.48 | 1.6842 | 16.3 | (4,2,2) |
| 54.82 | 1.6747 | 3.6 | (4,4,4) |
| 56.69 | 1.6237 | 20.8 | (3,1,0) |
| 58.49 | 1.5780 | 1.2 | (3,2,0) |
| 61.26 | 1.5132 | 18.2 | (2,-1,-1) |
| 63.13 | 1.4728 | 1.5 | (4,2,1) |
| 65.93 | 1.4169 | 27.2 | (4,3,1) |
| 66.22 | 1.4112 | 8.3 | (5,3,4) |
| 66.22 | 1.4112 | 4.1 | (5,4,3) |
Energy Properties
Formation Energy/atom
0.35771
eV/atom
Energy/atom
-5.64440
eV/atom
Energy above Hull
0.3577
eV/atom
Uncorrected Energy
-5.6444
eV/atom
Volume/atom
26.57
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5073
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.009460
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Nd · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072880
Reference Citation
The crystal structure and related material properties of Nd2Fe were obtained from the Materials Project database (MP-ID: mp-1072880, 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_Nd2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35072853
_cell_length_b 7.35072853
_cell_length_c 7.35072890
_cell_angle_alpha 41.77790424
_cell_angle_beta 41.77790424
_cell_angle_gamma 41.77790393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe
_chemical_formula_sum 'Nd4 Fe2'
_cell_volume 159.40747119
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.24377300 0.24377300 0.24377300 1.0
Nd Nd3 1 0.75622700 0.75622700 0.75622700 1.0
Fe Fe4 1 0.36774000 0.36774000 0.36774000 1.0
Fe Fe5 1 0.63226000 0.63226000 0.63226000 1.0
