NaCo3
Traditional Materials TRAMP-ID: mp-973352 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NaCo3
MP-ID
mp-973352
Elements
2
Sites
8
Density
5.2804
g/cm³
Volume
125.66
ų
Cell a
6.0107
Å
Cell b
6.0107
Å
Cell c
4.0161
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 |
|---|---|---|---|
| 17.03 | 5.2054 | 93.8 | (1,0,-1,0) |
| 34.46 | 2.6027 | 24.7 | (2,0,-2,0) |
| 41.34 | 2.1841 | 100.0 | (2,0,-2,1) |
| 45.15 | 2.0081 | 23.5 | (0,0,0,2) |
| 46.14 | 1.9675 | 12.7 | (3,-1,-2,0) |
| 48.60 | 1.8735 | 11.3 | (1,0,-1,2) |
| 51.74 | 1.7668 | 18.2 | (3,-1,-2,1) |
| 52.76 | 1.7351 | 3.3 | (3,0,-3,0) |
| 57.89 | 1.5928 | 8.9 | (3,-3,0,1) |
| 57.89 | 1.5928 | 17.8 | (3,0,-3,1) |
| 58.01 | 1.5899 | 9.9 | (2,0,-2,2) |
| 61.73 | 1.5027 | 5.2 | (4,-2,-2,0) |
| 61.73 | 1.5027 | 2.6 | (2,2,-4,0) |
| 66.54 | 1.4053 | 2.6 | (3,-2,-1,2) |
| 66.54 | 1.4053 | 5.1 | (3,-1,-2,2) |
| 69.14 | 1.3586 | 5.8 | (4,-1,-3,1) |
| 71.92 | 1.3129 | 2.5 | (3,0,-3,2) |
| 72.66 | 1.3014 | 1.9 | (4,0,-4,0) |
| 77.03 | 1.2380 | 2.1 | (4,0,-4,1) |
| 79.70 | 1.2031 | 6.9 | (4,-2,-2,2) |
| 80.41 | 1.1942 | 10.5 | (5,-2,-3,0) |
| 80.72 | 1.1905 | 11.8 | (2,0,-2,3) |
| 88.30 | 1.1068 | 3.7 | (3,-1,-2,3) |
| 89.71 | 1.0930 | 4.8 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
0.64172
eV/atom
Energy/atom
-10.17499
eV/atom
Energy above Hull
0.6417
eV/atom
Uncorrected Energy
-5.0201
eV/atom
Volume/atom
15.71
ų
c/a Ratio
0.6682
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.7973
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.085930
μB/ų
Elastic Properties
KVRH
29.646
GPa
GVRH
168.403
GPa
Young's Modulus E
174.602
GPa
Poisson Ratio ν
-0.482
Pugh Ratio K/G
0.176
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-3.857
Lame λ
-82.623
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
0.606
Family
Co-based Alloy
Matrix Element
Co · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973352
Reference Citation
The crystal structure and related material properties of NaCo3 were obtained from the Materials Project database (MP-ID: mp-973352, 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_NaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01068037
_cell_length_b 6.01068037
_cell_length_c 4.01609200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000406
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo3
_chemical_formula_sum 'Na2 Co6'
_cell_volume 125.65550936
_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 0.66666700 0.33333300 0.25000000 1.0
Na Na1 1 0.33333300 0.66666700 0.75000000 1.0
Co Co2 1 0.13149400 0.86850600 0.25000000 1.0
Co Co3 1 0.73701200 0.86850600 0.25000000 1.0
Co Co4 1 0.13149400 0.26298800 0.25000000 1.0
Co Co5 1 0.86850600 0.13149400 0.75000000 1.0
Co Co6 1 0.26298800 0.13149400 0.75000000 1.0
Co Co7 1 0.86850600 0.73701200 0.75000000 1.0
