Na3Nd
Traditional Materials TRAMP-ID: mp-983562 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Na3Nd
MP-ID
mp-983562
Elements
2
Sites
8
Density
2.5524
g/cm³
Volume
277.42
ų
Cell a
7.3839
Å
Cell b
7.3839
Å
Cell c
5.8753
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 13.85 | 6.3947 | 32.9 | (1,0,-1,0) |
| 20.53 | 4.3265 | 92.7 | (1,0,-1,1) |
| 24.11 | 3.6920 | 40.9 | (2,-1,-1,0) |
| 27.90 | 3.1973 | 23.6 | (2,0,-2,0) |
| 30.43 | 2.9377 | 25.2 | (0,0,0,2) |
| 31.86 | 2.8084 | 100.0 | (2,0,-2,1) |
| 33.57 | 2.6695 | 7.9 | (1,0,-1,2) |
| 37.20 | 2.4170 | 7.9 | (3,-1,-2,0) |
| 39.19 | 2.2988 | 23.1 | (2,-1,-1,2) |
| 40.35 | 2.2352 | 29.9 | (3,-1,-2,1) |
| 41.76 | 2.1632 | 15.7 | (2,0,-2,2) |
| 42.41 | 2.1316 | 9.2 | (3,0,-3,0) |
| 48.62 | 1.8726 | 9.7 | (1,0,-1,3) |
| 48.79 | 1.8664 | 7.4 | (3,-1,-2,2) |
| 49.37 | 1.8460 | 18.9 | (4,-2,-2,0) |
| 51.53 | 1.7736 | 2.5 | (4,-1,-3,0) |
| 53.08 | 1.7252 | 9.7 | (3,0,-3,2) |
| 54.01 | 1.6979 | 14.5 | (4,-1,-3,1) |
| 54.98 | 1.6701 | 20.5 | (2,0,-2,3) |
| 57.66 | 1.5987 | 2.9 | (4,0,-4,0) |
| 59.11 | 1.5630 | 21.6 | (4,-2,-2,2) |
| 59.97 | 1.5426 | 15.4 | (4,0,-4,1) |
| 60.88 | 1.5216 | 9.2 | (3,-1,-2,3) |
| 61.03 | 1.5183 | 3.0 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
0.31694
eV/atom
Energy/atom
-9.71069
eV/atom
Energy above Hull
0.3169
eV/atom
Uncorrected Energy
-1.8670
eV/atom
Volume/atom
34.68
ų
c/a Ratio
0.7957
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1841
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Na · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983562
Reference Citation
The crystal structure and related material properties of Na3Nd were obtained from the Materials Project database (MP-ID: mp-983562, 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_Na3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38393003
_cell_length_b 7.38393003
_cell_length_c 5.87530800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Nd
_chemical_formula_sum 'Na6 Nd2'
_cell_volume 277.41913593
_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
Na Na0 1 0.83862600 0.16137400 0.75000000 1.0
Na Na1 1 0.32274800 0.16137400 0.75000000 1.0
Na Na2 1 0.16137400 0.32274800 0.25000000 1.0
Na Na3 1 0.83862600 0.67725200 0.75000000 1.0
Na Na4 1 0.16137400 0.83862600 0.25000000 1.0
Na Na5 1 0.67725200 0.83862600 0.25000000 1.0
Nd Nd6 1 0.33333300 0.66666700 0.75000000 1.0
Nd Nd7 1 0.66666700 0.33333300 0.25000000 1.0
