Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559369

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-559369
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 118
  • Number of elements: 4
  • Element list: ['Zr', 'H', 'N', 'O']
  • Chemical System: H-N-O-Zr
  • Density: 2.0557201257680466
  • Atomic Density: 0.08164756031106017
  • Unit Cell Volume: 1445.23607993239
  • Molar Volume: 7.375775512528359
  • Full Formula: Zr4 H24 N20 O70
  • Reduced Formula: Zr2H12(N2O7)5
  • Formula Anonymous: A2B10C12D35
  • Spacegroup Number: 165
  • Spacegroup Symbol: P-3c1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -773.7962492400001
  • Final energy per atom: -6.557595332542373
  • 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.