Basic Information
Formula
Nb2Co4O9
MP-ID
mp-31513
Elements
3
Sites
30
Density
5.7743
g/cm³
Volume
325.27
ų
Cell a
5.1431
Å
Cell b
5.1572
Å
Cell c
14.1478
Å
α Angle
90.51
°
β Angle
90.02
°
γ Angle
60.09
°
Space Group
P-3c1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 19.86 | 4.4703 | 12.6 | (0,1,0) |
| 19.92 | 4.4581 | 13.4 | (1,0,0) |
| 19.92 | 4.4580 | 13.5 | (1,1,0) |
| 23.43 | 3.7962 | 21.3 | (0,1,-2) |
| 23.64 | 3.7635 | 24.7 | (1,0,-2) |
| 23.65 | 3.7625 | 24.8 | (1,1,2) |
| 25.18 | 3.5368 | 2.6 | (0,0,4) |
| 32.11 | 2.7874 | 6.3 | (0,1,-4) |
| 32.22 | 2.7779 | 100.0 | (1,1,-4) |
| 32.23 | 2.7772 | 99.9 | (1,0,4) |
| 32.39 | 2.7644 | 5.7 | (1,0,-4) |
| 32.40 | 2.7636 | 5.7 | (1,1,4) |
| 32.44 | 2.7601 | 96.5 | (0,1,4) |
| 34.79 | 2.5786 | 78.3 | (1,-1,0) |
| 34.79 | 2.5785 | 78.3 | (1,2,0) |
| 34.89 | 2.5715 | 77.2 | (2,1,0) |
| 38.17 | 2.3579 | 8.8 | (0,0,6) |
| 39.69 | 2.2709 | 5.9 | (1,2,-3) |
| 39.69 | 2.2707 | 5.9 | (1,-1,3) |
| 39.93 | 2.2580 | 5.8 | (2,1,-3) |
| 39.94 | 2.2574 | 5.8 | (2,1,3) |
| 39.99 | 2.2543 | 5.8 | (1,-1,-3) |
| 40.00 | 2.2540 | 5.8 | (1,2,3) |
| 40.35 | 2.2351 | 1.4 | (0,2,0) |
Energy Properties
Formation Energy/atom
-2.09796
eV/atom
Energy/atom
-8.31583
eV/atom
Energy above Hull
0.0119
eV/atom
Uncorrected Energy
-12.3115
eV/atom
Volume/atom
10.84
ų
c/a Ratio
2.7509
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
23.9986
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.073780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31513
Reference Citation
The crystal structure and related material properties of Nb2Co4O9 were obtained from the Materials Project database (MP-ID: mp-31513, 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_Nb2Co4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14304815
_cell_length_b 5.15723587
_cell_length_c 14.14779315
_cell_angle_alpha 90.51049800
_cell_angle_beta 90.01873046
_cell_angle_gamma 60.09319817
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Co4O9
_chemical_formula_sum 'Nb4 Co8 O18'
_cell_volume 325.26840181
_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
Nb Nb0 1 0.99928889 0.00561417 0.64149842 1.0
Nb Nb1 1 0.00485040 0.99452911 0.85851563 1.0
Nb Nb2 1 -0.00013410 0.99577153 0.35849899 1.0
Nb Nb3 1 0.99618809 0.00416196 0.14145731 1.0
Co Co4 1 0.33443966 0.33306621 0.01498570 1.0
Co Co5 1 0.33159148 0.33471237 0.51492250 1.0
Co Co6 1 0.66657187 0.66539206 0.98507370 1.0
Co Co7 1 0.33549045 0.33555827 0.80773925 1.0
Co Co8 1 0.66721411 0.66684732 0.48501867 1.0
Co Co9 1 0.67084426 0.66465641 0.69228133 1.0
Co Co10 1 0.32919747 0.33545848 0.30765631 1.0
Co Co11 1 0.66473263 0.66429871 0.19233697 1.0
O O12 1 0.70317014 0.29302147 0.25044091 1.0
O O13 1 0.99626440 0.70676769 0.24949252 1.0
O O14 1 0.29053397 0.99990015 0.25003361 1.0
O O15 1 0.29703881 0.70687791 0.74942209 1.0
O O16 1 0.00386810 0.29330073 0.75060069 1.0
O O17 1 0.70962264 0.00010932 0.74999935 1.0
O O18 1 0.34729951 0.98015167 0.58265070 1.0
O O19 1 0.67476231 0.34806305 0.58266333 1.0
O O20 1 0.97818894 0.67564531 0.58390078 1.0
O O21 1 0.32762687 0.01996705 0.91731965 1.0
O O22 1 0.02297767 0.65209850 0.91738411 1.0
O O23 1 0.65387207 0.32456645 0.91609831 1.0
O O24 1 0.65161657 0.02121823 0.41725985 1.0
O O25 1 0.32448016 0.65290126 0.41727318 1.0
O O26 1 0.02066502 0.32560278 0.41611498 1.0
O O27 1 0.67315752 0.97864606 0.08278597 1.0
O O28 1 0.97785680 0.34684033 0.08265872 1.0
O O29 1 0.34672527 0.67425744 0.08391647 1.0
