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NbCo3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761589 · Space group: Cc (#9)

Basic Information

Formula
NbCo3O8
MP-ID
mp-761589
Elements
3
Sites
24
Density
5.0823
g/cm³
Volume
259.88
ų
Cell a
5.6853
Å
Cell b
5.7245
Å
Cell c
9.2422
Å
α Angle
89.60
°
β Angle
90.20
°
γ Angle
120.23
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.93 4.9460 2.2 (1,-1,0)
17.93 4.9460 2.2 (0,1,0)
18.06 4.9122 2.1 (1,0,0)
19.21 4.6210 100.0 (0,0,2)
20.31 4.3718 45.1 (0,1,1)
20.31 4.3718 45.0 (1,-1,-1)
20.42 4.3499 50.1 (1,-1,1)
20.42 4.3498 50.1 (0,1,-1)
20.48 4.3376 45.7 (1,0,1)
20.48 4.3375 45.7 (1,0,-1)
26.31 3.3869 15.2 (0,1,2)
26.31 3.3868 15.2 (1,-1,-2)
26.48 3.3664 15.5 (1,-1,2)
26.48 3.3664 15.5 (0,1,-2)
26.48 3.3658 15.0 (1,0,2)
26.48 3.3657 15.0 (1,0,-2)
31.25 2.8622 2.2 (1,-2,0)
31.47 2.8425 2.0 (2,-1,0)
31.47 2.8425 2.0 (1,1,0)
34.20 2.6221 19.0 (0,1,3)
34.20 2.6221 19.0 (1,-1,-3)
34.36 2.6099 19.2 (1,0,3)
34.36 2.6098 19.2 (1,0,-3)
34.39 2.6078 17.5 (1,-1,3)
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Energy Properties

Formation Energy/atom
-1.60789
eV/atom
Energy/atom
-7.53166
eV/atom
Energy above Hull
0.0695
eV/atom
Uncorrected Energy
-6.6642
eV/atom
Volume/atom
10.83
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9981
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015380
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8240
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8504
J/mol·K
Ω Parameter
2.3271
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.195%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7716
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.083
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7500
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.594
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-761589
Reference Citation

The crystal structure and related material properties of NbCo3O8 were obtained from the Materials Project database (MP-ID: mp-761589, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NbCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68525518
_cell_length_b   5.72445670
_cell_length_c   9.24221005
_cell_angle_alpha   89.59751535
_cell_angle_beta   90.20144893
_cell_angle_gamma   120.22911055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo3O8
_chemical_formula_sum   'Nb2 Co6 O16'
_cell_volume   259.87991037
_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  0.33253600  0.67377400  0.49876600  1.0
  Nb  Nb1  1  0.66745800  0.34122200  0.99876000  1.0
  Co  Co2  1  0.16999000  0.83194200  0.21482600  1.0
  Co  Co3  1  0.16854100  0.33793700  0.21427600  1.0
  Co  Co4  1  0.66448400  0.83264100  0.21562200  1.0
  Co  Co5  1  0.33552900  0.16815600  0.71562700  1.0
  Co  Co6  1  0.83001800  0.66195100  0.71482700  1.0
  Co  Co7  1  0.83144600  0.16941000  0.71427400  1.0
  O  O8  1  0.16301600  0.83672600  0.59984100  1.0
  O  O9  1  0.03651200  0.51248700  0.32803200  1.0
  O  O10  1  0.33922100  0.67110300  0.11195500  1.0
  O  O11  1  0.99537200  0.99663100  0.31144100  1.0
  O  O12  1  0.00464100  0.00127200  0.81143400  1.0
  O  O13  1  0.16015400  0.32574800  0.60133500  1.0
  O  O14  1  0.48714800  0.96317300  0.33154000  1.0
  O  O15  1  0.48243100  0.51511300  0.32770900  1.0
  O  O16  1  0.32735400  0.16621300  0.10251600  1.0
  O  O17  1  0.67265800  0.83888700  0.60251600  1.0
  O  O18  1  0.51285700  0.47599700  0.83154700  1.0
  O  O19  1  0.51757900  0.03270700  0.82771300  1.0
  O  O20  1  0.66075500  0.33185500  0.61195800  1.0
  O  O21  1  0.83700700  0.67372300  0.09984100  1.0
  O  O22  1  0.96347000  0.47595800  0.82802500  1.0
  O  O23  1  0.83982300  0.16558200  0.10133600  1.0
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