NaAc
Traditional Materials TRAMP-ID: mp-976031 · Space group: P-6m2 (#187)
Basic Information
Formula
NaAc
MP-ID
mp-976031
Elements
2
Sites
2
Density
4.8760
g/cm³
Volume
85.13
ų
Cell a
3.8836
Å
Cell b
3.8836
Å
Cell c
6.5179
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 13.59 | 6.5179 | 72.2 | (0,0,0,1) |
| 26.50 | 3.3633 | 54.0 | (1,0,-1,0) |
| 27.37 | 3.2589 | 22.9 | (0,0,0,2) |
| 29.89 | 2.9888 | 100.0 | (1,0,-1,1) |
| 38.46 | 2.3404 | 41.4 | (1,0,-1,2) |
| 41.57 | 2.1726 | 4.9 | (0,0,0,3) |
| 46.78 | 1.9418 | 16.4 | (2,-1,-1,0) |
| 48.95 | 1.8610 | 18.7 | (2,-1,-1,1) |
| 49.98 | 1.8250 | 24.7 | (1,0,-1,3) |
| 54.57 | 1.6817 | 7.8 | (2,0,-2,0) |
| 55.05 | 1.6681 | 20.3 | (2,-1,-1,2) |
| 56.47 | 1.6295 | 3.1 | (0,0,0,4) |
| 56.52 | 1.6283 | 17.2 | (2,0,-2,1) |
| 62.11 | 1.4944 | 10.6 | (2,0,-2,2) |
| 63.43 | 1.4664 | 10.0 | (1,0,-1,4) |
| 64.35 | 1.4478 | 2.8 | (1,1,-2,3) |
| 64.35 | 1.4478 | 5.7 | (2,-1,-1,3) |
| 70.86 | 1.3298 | 8.8 | (2,0,-2,3) |
| 72.51 | 1.3036 | 1.0 | (0,0,0,5) |
| 74.67 | 1.2712 | 4.2 | (3,-1,-2,0) |
| 74.67 | 1.2712 | 2.1 | (3,-2,-1,0) |
| 76.29 | 1.2482 | 7.8 | (2,-1,-1,4) |
| 76.32 | 1.2477 | 14.4 | (3,-1,-2,1) |
| 78.73 | 1.2155 | 6.6 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.17605
eV/atom
Energy/atom
-35.92478
eV/atom
Energy above Hull
0.1761
eV/atom
Uncorrected Energy
-2.5458
eV/atom
Volume/atom
42.57
ų
c/a Ratio
1.6783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.427
Family
Binary Alloy
Matrix Element
Na · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976031
Reference Citation
The crystal structure and related material properties of NaAc were obtained from the Materials Project database (MP-ID: mp-976031, 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_NaAc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359978
_cell_length_b 3.88359978
_cell_length_c 6.51785700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999619
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAc
_chemical_formula_sum 'Na1 Ac1'
_cell_volume 85.13426896
_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 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.33333300 0.66666700 0.50000000 1.0
