Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1237055

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-1237055
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Tc', 'Pt', 'N', 'O']
  • Chemical System: N-O-Pt-Tc
  • Density: 4.064664676479602
  • Atomic Density: 0.06384383791619047
  • Unit Cell Volume: 234.9482814565582
  • Molar Volume: 9.432610815009943
  • Full Formula: Tc2 Pt1 N4 O8
  • Reduced Formula: Tc2Pt(NO2)4
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -109.71021333
  • Final energy per atom: -7.314014222
  • 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.