Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-706986

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-706986
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['P', 'H', 'N', 'O']
  • Chemical System: H-N-O-P
  • Density: 1.7468788210726816
  • Atomic Density: 0.09759729876567501
  • Unit Cell Volume: 737.7253357479441
  • Molar Volume: 6.170396964017193
  • Full Formula: P8 H32 N8 O24
  • Reduced Formula: PH4NO3
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -446.37911898
  • Final energy per atom: -6.1997099858333335
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.