Basic Information
Formula
NdFe5
MP-ID
mp-11382
Elements
2
Sites
6
Density
7.5415
g/cm³
Volume
93.24
ų
Cell a
5.2421
Å
Cell b
5.2422
Å
Cell c
3.9178
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.55 | 4.5400 | 1.8 | (0,1,-1,0) |
| 19.55 | 4.5400 | 1.8 | (1,0,-1,0) |
| 19.55 | 4.5398 | 1.8 | (1,-1,0,0) |
| 22.70 | 3.9178 | 16.7 | (0,0,0,1) |
| 30.13 | 2.9661 | 48.4 | (0,1,-1,1) |
| 30.13 | 2.9661 | 48.4 | (1,0,-1,1) |
| 30.13 | 2.9660 | 48.4 | (1,-1,0,1) |
| 34.21 | 2.6212 | 34.5 | (1,1,-2,0) |
| 34.21 | 2.6211 | 34.5 | (1,-2,1,0) |
| 34.21 | 2.6211 | 34.5 | (2,-1,-1,0) |
| 39.71 | 2.2700 | 37.8 | (0,2,-2,0) |
| 39.71 | 2.2700 | 37.8 | (2,0,-2,0) |
| 39.71 | 2.2699 | 37.8 | (2,-2,0,0) |
| 41.45 | 2.1786 | 100.0 | (1,1,-2,1) |
| 41.45 | 2.1785 | 100.0 | (1,-2,1,1) |
| 41.45 | 2.1785 | 100.0 | (2,-1,-1,1) |
| 46.22 | 1.9641 | 5.4 | (0,2,-2,1) |
| 46.22 | 1.9641 | 5.4 | (2,0,-2,1) |
| 46.22 | 1.9641 | 5.4 | (2,-2,0,1) |
| 46.35 | 1.9589 | 66.5 | (0,0,0,2) |
| 58.74 | 1.5718 | 7.3 | (1,2,-3,1) |
| 58.74 | 1.5718 | 7.3 | (2,1,-3,1) |
| 58.74 | 1.5718 | 7.3 | (1,-3,2,1) |
| 58.74 | 1.5718 | 7.3 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
0.03967
eV/atom
Energy/atom
-7.81338
eV/atom
Energy above Hull
0.0397
eV/atom
Uncorrected Energy
-16.8314
eV/atom
Volume/atom
15.54
ų
c/a Ratio
0.7474
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.3627
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.132590
μB/ų
Elastic Properties
KVRH
102.413
GPa
GVRH
56.671
GPa
Young's Modulus E
143.537
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.807
Vickers Hardness Est.
7.618
GPa
Ductility
Brittle
Anisotropy
0.158
Lame λ
64.632
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.833
Element Family
3d-TM
Solute Fraction
0.167
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1580
Homogeneous Poisson ν
0.2660
Debye Temperature
363.7
K
Sound Velocity
3,049.3
m/s
Homogeneity
0.2660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11382
Reference Citation
The crystal structure and related material properties of NdFe5 were obtained from the Materials Project database (MP-ID: mp-11382, 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_NdFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24211710
_cell_length_b 5.24220455
_cell_length_c 3.91783096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99661358
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFe5
_chemical_formula_sum 'Nd1 Fe5'
_cell_volume 93.24205273
_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
Nd Nd0 1 -0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.33331939 0.66665318 -0.00000000 1.0
Fe Fe2 1 0.66668061 0.33334682 -0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe5 1 -0.00000000 0.50000000 0.50000000 1.0
