Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196702

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-1196702
  • 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: 112
  • Number of elements: 4
  • Element list: ['Sc', 'H', 'N', 'O']
  • Chemical System: H-N-O-Sc
  • Density: 1.8312278850024728
  • Atomic Density: 0.0961795397572876
  • Unit Cell Volume: 1164.4888328914433
  • Molar Volume: 6.261353272428919
  • Full Formula: Sc4 H40 N12 O56
  • Reduced Formula: ScH10N3O14
  • Formula Anonymous: AB3C10D14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -688.59379408
  • Final energy per atom: -6.1481588757142855
  • 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.