NdS3
Traditional Materials TRAMP-ID: mp-976249 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NdS3
MP-ID
mp-976249
Elements
2
Sites
8
Density
4.9183
g/cm³
Volume
162.36
ų
Cell a
5.7534
Å
Cell b
5.7534
Å
Cell c
5.6637
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 |
|---|---|---|---|
| 17.80 | 4.9826 | 15.4 | (1,-1,0,0) |
| 17.80 | 4.9826 | 30.8 | (1,0,-1,0) |
| 23.79 | 3.7410 | 100.0 | (1,0,-1,1) |
| 31.09 | 2.8767 | 38.9 | (2,-1,-1,0) |
| 31.59 | 2.8318 | 59.9 | (0,0,0,2) |
| 36.05 | 2.4913 | 30.5 | (2,0,-2,0) |
| 36.50 | 2.4620 | 15.9 | (1,0,-1,2) |
| 39.52 | 2.2804 | 46.7 | (2,-2,0,1) |
| 39.52 | 2.2804 | 93.4 | (2,0,-2,1) |
| 44.92 | 2.0181 | 29.4 | (2,-1,-1,2) |
| 48.33 | 1.8832 | 3.6 | (3,-1,-2,0) |
| 48.68 | 1.8705 | 8.3 | (2,-2,0,2) |
| 48.68 | 1.8705 | 16.6 | (2,0,-2,2) |
| 51.11 | 1.7870 | 23.3 | (3,-1,-2,1) |
| 51.11 | 1.7870 | 11.6 | (2,1,-3,1) |
| 51.78 | 1.7654 | 13.3 | (1,0,-1,3) |
| 55.31 | 1.6609 | 7.8 | (3,0,-3,0) |
| 58.89 | 1.5681 | 2.7 | (3,-1,-2,2) |
| 58.89 | 1.5681 | 1.4 | (2,1,-3,2) |
| 61.64 | 1.5047 | 36.1 | (2,0,-2,3) |
| 64.82 | 1.4383 | 13.4 | (4,-2,-2,0) |
| 64.82 | 1.4383 | 6.7 | (2,2,-4,0) |
| 65.11 | 1.4326 | 3.2 | (3,-3,0,2) |
| 65.11 | 1.4326 | 6.4 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-1.14376
eV/atom
Energy/atom
-14.52379
eV/atom
Energy above Hull
0.3682
eV/atom
Uncorrected Energy
-5.1043
eV/atom
Volume/atom
20.29
ų
c/a Ratio
0.9844
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
S · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976249
Reference Citation
The crystal structure and related material properties of NdS3 were obtained from the Materials Project database (MP-ID: mp-976249, 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_NdS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75335064
_cell_length_b 5.75335064
_cell_length_c 5.66366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000740
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdS3
_chemical_formula_sum 'Nd2 S6'
_cell_volume 162.35641757
_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 0.66666700 0.33333300 0.25000000 1.0
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1.0
S S2 1 0.82374300 0.17625700 0.75000000 1.0
S S3 1 0.35251400 0.17625700 0.75000000 1.0
S S4 1 0.82374300 0.64748600 0.75000000 1.0
S S5 1 0.17625700 0.82374300 0.25000000 1.0
S S6 1 0.64748600 0.82374300 0.25000000 1.0
S S7 1 0.17625700 0.35251400 0.25000000 1.0
