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NiS2(NO7)2

High-Entropy Materials HEA

MP-ID: mp-1180178 · Space group: P2_1/c (#14)

Basic Information

Formula
NiS2(NO7)2
MP-ID
mp-1180178
Elements
4
Sites
38
Density
1.5959
g/cm³
Volume
780.02
ų
Cell a
13.6927
Å
Cell b
6.7855
Å
Cell c
9.2706
Å
α Angle
64.90
°
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
12.37 7.1572 9.4 (1,0,1)
12.93 6.8464 26.2 (2,0,0)
14.41 6.1448 14.5 (0,1,0)
15.23 5.8162 16.6 (1,1,1)
15.81 5.6062 2.2 (1,1,0)
16.71 5.3058 3.2 (2,0,1)
18.94 4.6849 79.4 (2,1,1)
19.41 4.5730 15.2 (2,1,0)
19.92 4.4567 32.1 (0,1,2)
20.96 4.2379 2.0 (1,1,2)
21.17 4.1977 100.0 (0,0,2)
22.15 4.0133 4.8 (1,0,2)
22.17 4.0099 79.4 (3,0,1)
22.22 4.0016 45.7 (1,1,-1)
23.92 3.7209 8.8 (3,1,1)
24.29 3.6641 1.1 (3,1,0)
24.88 3.5786 2.4 (2,0,2)
24.94 3.5703 18.3 (2,1,-1)
26.03 3.4232 3.0 (4,0,0)
27.13 3.2868 23.2 (1,2,1)
27.77 3.2123 13.6 (0,2,2)
28.54 3.1274 10.4 (1,2,2)
28.95 3.0843 4.2 (3,1,-1)
29.06 3.0724 6.1 (0,2,0)
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Energy Properties

Formation Energy/atom
-0.25838
eV/atom
Energy/atom
-5.52169
eV/atom
Energy above Hull
0.8586
eV/atom
Uncorrected Energy
-5.3880
eV/atom
Volume/atom
20.53
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
7.7330
μB
Mag. Ordering
FM
Mag. Sites
14
Magnetization/Volume
0.009910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.737
Element Family
Metalloid-Nonmetal
Solute Fraction
0.263
Interstitial Fraction
0.105

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8539
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0997
J/mol·K
Ω Parameter
1.6360
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.702%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4153
smaller = more stable mixing
VEC
4.632
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6160
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180178
Reference Citation

The crystal structure and related material properties of NiS2(NO7)2 were obtained from the Materials Project database (MP-ID: mp-1180178, 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_NiS2(NO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.69270500
_cell_length_b   6.78550000
_cell_length_c   9.27063641
_cell_angle_alpha   64.90170355
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiS2(NO7)2
_chemical_formula_sum   'Ni2 S4 N4 O28'
_cell_volume   780.02433903
_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
  Ni  Ni0  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.87028800  0.69083600  0.55269000  1.0
  S  S3  1  0.37028800  0.30916400  0.94731000  1.0
  S  S4  1  0.12971200  0.30916400  0.44731000  1.0
  S  S5  1  0.62971200  0.69083600  0.05269000  1.0
  N  N6  1  0.18174600  0.77013900  0.58062300  1.0
  N  N7  1  0.68174600  0.22986100  0.91937700  1.0
  N  N8  1  0.81825400  0.22986100  0.41937700  1.0
  N  N9  1  0.31825400  0.77013900  0.08062300  1.0
  O  O10  1  0.76793400  0.64014400  0.57617800  1.0
  O  O11  1  0.26793400  0.35985600  0.92382200  1.0
  O  O12  1  0.23206600  0.35985600  0.42382200  1.0
  O  O13  1  0.73206600  0.64014400  0.07617800  1.0
  O  O14  1  0.84771000  0.09451700  0.53719000  1.0
  O  O15  1  0.34771000  0.90548300  0.96281000  1.0
  O  O16  1  0.15229000  0.90548300  0.46281000  1.0
  O  O17  1  0.65229000  0.09451700  0.03719000  1.0
  O  O18  1  0.93570400  0.62071800  0.68670600  1.0
  O  O19  1  0.43570400  0.37928200  0.81329400  1.0
  O  O20  1  0.06429600  0.37928200  0.31329400  1.0
  O  O21  1  0.56429600  0.62071800  0.18670600  1.0
  O  O22  1  0.91015400  0.78553900  0.39363300  1.0
  O  O23  1  0.41015400  0.21446100  0.10636700  1.0
  O  O24  1  0.08984600  0.21446100  0.60636700  1.0
  O  O25  1  0.58984600  0.78553900  0.89363300  1.0
  O  O26  1  0.39448800  0.74400400  0.46564000  1.0
  O  O27  1  0.89448800  0.25599600  0.03436000  1.0
  O  O28  1  0.60551200  0.25599600  0.53436000  1.0
  O  O29  1  0.10551200  0.74400400  0.96564000  1.0
  O  O30  1  0.36970900  0.88952700  0.52975400  1.0
  O  O31  1  0.86970900  0.11047300  0.97024600  1.0
  O  O32  1  0.63029100  0.11047300  0.47024600  1.0
  O  O33  1  0.13029100  0.88952700  0.02975400  1.0
  O  O34  1  0.49179600  0.77486900  0.42869600  1.0
  O  O35  1  0.99179600  0.22513100  0.07130400  1.0
  O  O36  1  0.50820400  0.22513100  0.57130400  1.0
  O  O37  1  0.00820400  0.77486900  0.92869600  1.0
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