Basic Information
Formula
NdZn2
MP-ID
mp-30800
Elements
2
Sites
6
Density
7.2127
g/cm³
Volume
126.65
ų
Cell a
4.5802
Å
Cell b
5.7355
Å
Cell c
5.7355
Å
α Angle
80.97
°
β Angle
66.47
°
γ Angle
66.47
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 22.81 | 3.8984 | 30.5 | (1,1,1) |
| 23.90 | 3.7236 | 4.2 | (0,1,-1) |
| 23.97 | 3.7130 | 10.0 | (0,1,1) |
| 33.27 | 2.6927 | 100.0 | (1,0,2) |
| 33.27 | 2.6927 | 100.0 | (1,2,0) |
| 33.31 | 2.6896 | 17.6 | (1,1,2) |
| 33.31 | 2.6896 | 52.7 | (1,0,-1) |
| 34.10 | 2.6292 | 39.0 | (0,0,2) |
| 34.10 | 2.6292 | 39.0 | (0,2,0) |
| 38.23 | 2.3544 | 38.5 | (0,2,-1) |
| 38.32 | 2.3490 | 17.4 | (0,2,1) |
| 39.34 | 2.2901 | 69.2 | (2,1,1) |
| 41.47 | 2.1777 | 88.0 | (1,2,2) |
| 46.60 | 1.9492 | 1.7 | (2,2,2) |
| 46.60 | 1.9492 | 1.7 | (2,0,0) |
| 48.38 | 1.8815 | 2.2 | (1,1,-2) |
| 48.92 | 1.8618 | 11.5 | (0,2,-2) |
| 52.18 | 1.7528 | 8.0 | (0,3,0) |
| 53.03 | 1.7269 | 11.0 | (2,1,3) |
| 53.03 | 1.7269 | 21.9 | (2,-1,1) |
| 53.03 | 1.7269 | 11.0 | (2,1,-1) |
| 54.63 | 1.6801 | 11.2 | (1,-1,3) |
| 54.63 | 1.6801 | 11.2 | (1,2,-2) |
| 54.76 | 1.6764 | 2.1 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.36792
eV/atom
Energy/atom
-2.79713
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.1502
eV/atom
Volume/atom
21.11
ų
c/a Ratio
1.2522
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
56.978
GPa
GVRH
23.092
GPa
Young's Modulus E
61.031
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.467
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.804
Lame λ
41.583
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Zn-based Alloy
Matrix Element
Zn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30800
Reference Citation
The crystal structure and related material properties of NdZn2 were obtained from the Materials Project database (MP-ID: mp-30800, 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_NdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58021927
_cell_length_b 5.73553247
_cell_length_c 5.73553347
_cell_angle_alpha 80.96585976
_cell_angle_beta 66.46652985
_cell_angle_gamma 66.46654355
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2
_chemical_formula_sum 'Nd2 Zn4'
_cell_volume 126.65048893
_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 0.54057485 0.70942515 0.20942515 1.0
Nd Nd1 1 0.45942515 0.29057485 0.79057485 1.0
Zn Zn2 1 0.83515133 0.72280630 0.60689103 1.0
Zn Zn3 1 0.16484867 0.27719370 0.39310897 1.0
Zn Zn4 1 0.83515133 0.10689103 0.22280630 1.0
Zn Zn5 1 0.16484867 0.89310897 0.77719370 1.0
