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PtN3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105978 · Space group: P-1 (#2)

Basic Information

Formula
PtN3O4
MP-ID
mp-1105978
Elements
3
Sites
16
Density
3.4120
g/cm³
Volume
293.08
ų
Cell a
5.5972
Å
Cell b
6.7702
Å
Cell c
8.0574
Å
α Angle
82.85
°
β Angle
83.61
°
γ Angle
76.14
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
11.11 7.9661 89.8 (0,0,1)
13.54 6.5392 42.4 (0,1,0)
16.37 5.4148 34.6 (1,0,0)
16.64 5.3261 87.9 (0,1,1)
19.02 4.6654 100.0 (1,0,1)
20.35 4.3640 13.2 (1,1,1)
23.22 3.8310 41.1 (1,1,-1)
23.61 3.7684 48.5 (1,-1,0)
24.97 3.5661 49.4 (0,1,2)
26.16 3.4070 10.7 (1,-1,1)
26.16 3.4059 52.9 (1,-1,-1)
26.64 3.3465 10.6 (1,0,2)
27.04 3.2974 14.9 (1,1,2)
27.28 3.2696 12.8 (0,2,0)
27.37 3.2581 19.5 (0,1,-2)
28.44 3.1386 12.3 (0,2,1)
28.48 3.1343 16.8 (1,2,0)
28.93 3.0863 11.0 (1,0,-2)
29.05 3.0737 9.7 (1,2,1)
30.59 2.9225 20.4 (0,2,-1)
31.40 2.8487 13.6 (1,1,-2)
32.18 2.7815 10.6 (1,2,-1)
32.78 2.7322 13.5 (2,1,0)
33.65 2.6630 7.5 (0,2,2)
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Energy Properties

Formation Energy/atom
0.50754
eV/atom
Energy/atom
-5.85219
eV/atom
Energy above Hull
1.1122
eV/atom
Uncorrected Energy
-5.5087
eV/atom
Volume/atom
18.32
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
4.0003
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.013650
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.9615
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.093%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3757
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.580
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.330
Family
Interstitial Alloy
Matrix Element
O · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105978
Reference Citation

The crystal structure and related material properties of PtN3O4 were obtained from the Materials Project database (MP-ID: mp-1105978, 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_PtN3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59718300
_cell_length_b   6.77017349
_cell_length_c   8.05740226
_cell_angle_alpha   82.85025130
_cell_angle_beta   83.60983181
_cell_angle_gamma   76.14088966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtN3O4
_chemical_formula_sum   'Pt2 N6 O8'
_cell_volume   293.07848451
_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
  Pt  Pt0  1  0.87343900  0.34109900  0.61853100  1.0
  Pt  Pt1  1  0.12656100  0.65890100  0.38146900  1.0
  N  N2  1  0.93782600  0.26147900  0.82761200  1.0
  N  N3  1  0.06217400  0.73852100  0.17238800  1.0
  N  N4  1  0.64798100  0.22667500  0.55871400  1.0
  N  N5  1  0.35201900  0.77332500  0.44128600  1.0
  N  N6  1  0.59031500  0.79809300  0.87519300  1.0
  N  N7  1  0.40968500  0.20190700  0.12480700  1.0
  O  O8  1  0.87249500  0.48891300  0.38757200  1.0
  O  O9  1  0.12750500  0.51108700  0.61242800  1.0
  O  O10  1  0.77262600  0.86076700  0.80281500  1.0
  O  O11  1  0.22737400  0.13923300  0.19718500  1.0
  O  O12  1  0.38987700  0.84532500  0.80959100  1.0
  O  O13  1  0.61012300  0.15467500  0.19040900  1.0
  O  O14  1  0.61058300  0.68799600  0.01247600  1.0
  O  O15  1  0.38941700  0.31200400  0.98752400  1.0
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