Basic Information
Formula
NaEuS2
MP-ID
mp-1007910
Elements
3
Sites
4
Density
4.1568
g/cm³
Volume
95.51
ų
Cell a
4.1162
Å
Cell b
4.1162
Å
Cell c
6.9293
Å
α Angle
72.72
°
β Angle
72.72
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 13.60 | 6.5091 | 70.5 | (0,0,1) |
| 25.40 | 3.5068 | 43.6 | (1,0,0) |
| 26.62 | 3.3485 | 29.0 | (1,1,0) |
| 27.40 | 3.2545 | 9.3 | (0,0,2) |
| 31.06 | 2.8789 | 100.0 | (1,0,-1) |
| 34.05 | 2.6329 | 6.0 | (1,0,2) |
| 34.05 | 2.6329 | 11.9 | (0,1,2) |
| 41.09 | 2.1969 | 10.8 | (0,1,-2) |
| 41.09 | 2.1969 | 5.4 | (1,0,-2) |
| 41.63 | 2.1697 | 3.0 | (0,0,3) |
| 44.00 | 2.0581 | 37.1 | (1,-1,0) |
| 45.01 | 2.0140 | 33.9 | (1,0,3) |
| 46.26 | 1.9624 | 20.4 | (1,-1,1) |
| 51.48 | 1.7750 | 6.5 | (2,0,1) |
| 52.17 | 1.7534 | 5.1 | (2,0,0) |
| 52.62 | 1.7395 | 10.2 | (2,1,-1) |
| 53.51 | 1.7126 | 5.1 | (1,0,-3) |
| 54.83 | 1.6743 | 6.3 | (2,0,2) |
| 54.83 | 1.6743 | 12.5 | (2,2,0) |
| 56.56 | 1.6273 | 5.5 | (0,0,4) |
| 56.78 | 1.6215 | 2.9 | (0,2,-1) |
| 56.78 | 1.6215 | 1.4 | (2,0,-1) |
| 58.04 | 1.5891 | 6.5 | (1,0,4) |
| 61.76 | 1.5020 | 1.6 | (2,0,3) |
Energy Properties
Formation Energy/atom
-1.74988
eV/atom
Energy/atom
-16.28816
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2882
eV/atom
Volume/atom
23.88
ų
c/a Ratio
1.6834
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0014
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.062840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
S-rich Multi-Component
Matrix Element
S · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007910
Reference Citation
The crystal structure and related material properties of NaEuS2 were obtained from the Materials Project database (MP-ID: mp-1007910, 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_NaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11621542
_cell_length_b 4.11621537
_cell_length_c 6.92932517
_cell_angle_alpha 72.72164554
_cell_angle_beta 72.72164032
_cell_angle_gamma 60.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuS2
_chemical_formula_sum 'Na1 Eu1 S2'
_cell_volume 95.50910818
_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
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu1 1 0.00000000 -0.00000000 0.00000000 1.0
S S2 1 0.74448067 0.74448067 0.76655799 1.0
S S3 1 0.25551933 0.25551933 0.23344201 1.0
