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NiCO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752591 · Space group: P2_1/c (#14)

Basic Information

Formula
NiCO4
MP-ID
mp-752591
Elements
3
Sites
24
Density
3.4072
g/cm³
Volume
262.59
ų
Cell a
9.0243
Å
Cell b
3.1500
Å
Cell c
9.2439
Å
α Angle
87.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
13.72 6.4552 23.5 (1,0,1)
19.22 4.6188 4.3 (0,0,2)
19.68 4.5121 57.0 (2,0,0)
21.61 4.1116 100.0 (1,0,2)
27.64 3.2276 1.2 (2,0,2)
28.35 3.1479 1.8 (0,1,0)
30.07 2.9722 13.2 (1,1,0)
30.68 2.9142 19.6 (1,0,3)
31.27 2.8603 56.5 (3,0,1)
31.29 2.8585 11.4 (1,1,1)
31.95 2.8011 34.4 (1,1,-1)
33.87 2.6469 52.6 (0,1,2)
35.08 2.5578 25.7 (0,1,-2)
35.29 2.5434 8.0 (2,0,3)
35.34 2.5399 3.4 (1,1,2)
35.62 2.5207 30.3 (3,0,2)
36.51 2.4608 11.7 (1,1,-2)
39.47 2.2831 11.0 (2,1,2)
39.96 2.2561 8.4 (4,0,0)
40.31 2.2373 2.5 (1,0,4)
40.54 2.2251 19.9 (2,1,-2)
41.19 2.1917 1.8 (4,0,1)
41.52 2.1748 4.5 (3,1,0)
41.99 2.1517 1.2 (3,0,3)
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Energy Properties

Formation Energy/atom
-1.00821
eV/atom
Energy/atom
-6.80870
eV/atom
Energy above Hull
0.3703
eV/atom
Uncorrected Energy
-6.2779
eV/atom
Volume/atom
10.94
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
3.9840
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.015170
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
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
1.6008
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.866%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5996
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.426
Family
Interstitial Alloy
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752591
Reference Citation

The crystal structure and related material properties of NiCO4 were obtained from the Materials Project database (MP-ID: mp-752591, 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_NiCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02426800
_cell_length_b   3.15000500
_cell_length_c   9.24386494
_cell_angle_alpha   87.89076764
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCO4
_chemical_formula_sum   'Ni4 C4 O16'
_cell_volume   262.59259461
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.70817000  0.72989900  0.89703900  1.0
  Ni  Ni1  1  0.79183000  0.72989900  0.39703900  1.0
  Ni  Ni2  1  0.20817000  0.27010100  0.60296100  1.0
  Ni  Ni3  1  0.29183000  0.27010100  0.10296100  1.0
  C  C4  1  0.37896800  0.76462600  0.83113400  1.0
  C  C5  1  0.12103200  0.76462600  0.33113400  1.0
  C  C6  1  0.87896800  0.23537400  0.66886600  1.0
  C  C7  1  0.62103200  0.23537400  0.16886600  1.0
  O  O8  1  0.51324000  0.75541400  0.79693100  1.0
  O  O9  1  0.98676000  0.75541400  0.29693100  1.0
  O  O10  1  0.54793000  0.63564800  0.51082200  1.0
  O  O11  1  0.33405200  0.77868300  0.96614800  1.0
  O  O12  1  0.27648800  0.75965300  0.73003000  1.0
  O  O13  1  0.95207000  0.63564800  0.01082200  1.0
  O  O14  1  0.16594800  0.77868300  0.46614800  1.0
  O  O15  1  0.22351200  0.75965300  0.23003000  1.0
  O  O16  1  0.77648800  0.24034700  0.76997000  1.0
  O  O17  1  0.83405200  0.22131700  0.53385200  1.0
  O  O18  1  0.04793000  0.36435200  0.98917800  1.0
  O  O19  1  0.72351200  0.24034700  0.26997000  1.0
  O  O20  1  0.66594800  0.22131700  0.03385200  1.0
  O  O21  1  0.45207000  0.36435200  0.48917800  1.0
  O  O22  1  0.01324000  0.24458600  0.70306900  1.0
  O  O23  1  0.48676000  0.24458600  0.20306900  1.0
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