Basic Information
Formula
NdZn5
MP-ID
mp-30801
Elements
2
Sites
6
Density
7.5464
g/cm³
Volume
103.70
ų
Cell a
5.3385
Å
Cell b
5.3385
Å
Cell c
4.2017
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 |
|---|---|---|---|
| 21.14 | 4.2017 | 5.3 | (0,0,0,1) |
| 28.71 | 3.1094 | 59.3 | (1,0,-1,1) |
| 33.57 | 2.6692 | 14.7 | (1,-2,1,0) |
| 33.57 | 2.6692 | 29.4 | (2,-1,-1,0) |
| 38.96 | 2.3116 | 17.3 | (0,2,-2,0) |
| 38.96 | 2.3116 | 34.6 | (2,0,-2,0) |
| 40.02 | 2.2531 | 50.0 | (1,-2,1,1) |
| 40.02 | 2.2531 | 100.0 | (2,-1,-1,1) |
| 43.06 | 2.1009 | 39.5 | (0,0,0,2) |
| 44.75 | 2.0254 | 11.1 | (2,-2,0,1) |
| 44.75 | 2.0254 | 5.5 | (2,0,-2,1) |
| 55.68 | 1.6509 | 13.6 | (1,1,-2,2) |
| 55.68 | 1.6509 | 6.8 | (2,-1,-1,2) |
| 57.08 | 1.6135 | 11.5 | (2,1,-3,1) |
| 57.08 | 1.6135 | 5.7 | (3,-1,-2,1) |
| 59.45 | 1.5547 | 29.2 | (2,0,-2,2) |
| 60.03 | 1.5411 | 2.7 | (0,3,-3,0) |
| 60.03 | 1.5411 | 2.7 | (3,-3,0,0) |
| 60.03 | 1.5411 | 2.7 | (3,0,-3,0) |
| 64.39 | 1.4468 | 11.7 | (0,3,-3,1) |
| 64.39 | 1.4468 | 11.7 | (3,-3,0,1) |
| 64.39 | 1.4468 | 11.7 | (3,0,-3,1) |
| 70.22 | 1.3404 | 4.6 | (1,0,-1,3) |
| 70.57 | 1.3346 | 8.5 | (2,-4,2,0) |
Energy Properties
Formation Energy/atom
-0.30546
eV/atom
Energy/atom
-2.14994
eV/atom
Energy above Hull
0.0028
eV/atom
Uncorrected Energy
-12.6717
eV/atom
Volume/atom
17.28
ų
c/a Ratio
0.7871
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
75.202
GPa
GVRH
36.423
GPa
Young's Modulus E
94.080
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.065
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.977
Lame λ
50.920
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.876
Family
Zn-based Alloy
Matrix Element
Zn · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30801
Reference Citation
The crystal structure and related material properties of NdZn5 were obtained from the Materials Project database (MP-ID: mp-30801, 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_NdZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33848371
_cell_length_b 5.33848494
_cell_length_c 4.20172168
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn5
_chemical_formula_sum 'Nd1 Zn5'
_cell_volume 103.70360720
_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.33333300 0.66666700 0.00000000 1.0
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
