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PSe3N2O

High-Entropy Materials HEA

MP-ID: mp-1105115 · Space group: P-1 (#2)

Basic Information

Formula
PSe3N2O
MP-ID
mp-1105115
Elements
4
Sites
14
Density
2.9396
g/cm³
Volume
352.34
ų
Cell a
7.5384
Å
Cell b
8.1542
Å
Cell c
10.3268
Å
α Angle
44.58
°
β Angle
58.16
°
γ Angle
53.58
°
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
12.43 7.1235 8.4 (0,0,1)
12.70 6.9724 94.0 (1,1,1)
13.77 6.4311 6.2 (0,1,1)
16.64 5.3277 2.9 (0,1,0)
17.54 5.0557 8.9 (1,0,1)
17.78 4.9873 99.9 (1,1,2)
17.82 4.9782 100.0 (1,1,0)
20.36 4.3627 23.1 (0,1,2)
21.13 4.2041 69.8 (1,0,-1)
22.02 4.0372 60.3 (1,2,2)
23.96 3.7145 33.6 (1,2,1)
24.09 3.6948 8.9 (2,1,1)
25.00 3.5618 57.9 (0,0,2)
25.55 3.4862 8.2 (2,2,2)
25.83 3.4488 21.3 (1,-1,-1)
26.09 3.4160 6.2 (0,1,-1)
26.19 3.4021 4.5 (1,-1,0)
26.67 3.3423 9.1 (1,0,2)
27.74 3.2156 14.3 (0,2,2)
28.09 3.1764 8.0 (0,2,1)
28.11 3.1742 18.9 (1,1,3)
28.15 3.1695 76.2 (1,1,-1)
28.47 3.1348 10.8 (2,1,0)
28.53 3.1291 14.9 (2,2,1)
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Energy Properties

Formation Energy/atom
0.38633
eV/atom
Energy/atom
-4.97477
eV/atom
Energy above Hull
0.9953
eV/atom
Uncorrected Energy
-4.8766
eV/atom
Volume/atom
25.17
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
1.9836
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
3.2771
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.369%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3921
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.917
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105115
Reference Citation

The crystal structure and related material properties of PSe3N2O were obtained from the Materials Project database (MP-ID: mp-1105115, 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_PSe3N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53839548
_cell_length_b   8.15417222
_cell_length_c   10.32676532
_cell_angle_alpha   44.58483848
_cell_angle_beta   58.16141385
_cell_angle_gamma   53.57737789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PSe3N2O
_chemical_formula_sum   'P2 Se6 N4 O2'
_cell_volume   352.34162380
_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
  P  P0  1  0.00591000  0.08529900  0.85368100  1.0
  P  P1  1  0.99409000  0.91470100  0.14631900  1.0
  Se  Se2  1  0.81334700  0.50077700  0.72423400  1.0
  Se  Se3  1  0.18665300  0.49922300  0.27576600  1.0
  Se  Se4  1  0.82648300  0.66314800  0.85216500  1.0
  Se  Se5  1  0.17351700  0.33685200  0.14783500  1.0
  Se  Se6  1  0.39378200  0.01592100  0.72715400  1.0
  Se  Se7  1  0.60621800  0.98407900  0.27284600  1.0
  N  N8  1  0.46406400  0.17585400  0.07900600  1.0
  N  N9  1  0.53593600  0.82414600  0.92099400  1.0
  N  N10  1  0.65166400  0.30483800  0.47369900  1.0
  N  N11  1  0.34833600  0.69516200  0.52630100  1.0
  O  O12  1  0.70605300  0.32825400  0.54502800  1.0
  O  O13  1  0.29394700  0.67174600  0.45497200  1.0
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