Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-709352

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-709352
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 6
  • Element list: ['Na', 'Sc', 'P', 'H', 'C', 'O']
  • Chemical System: C-H-Na-O-P-Sc
  • Density: 1.970632959366476
  • Atomic Density: 0.08317503187617953
  • Unit Cell Volume: 1779.3801416310087
  • Molar Volume: 7.240322755709912
  • Full Formula: Na8 Sc8 P16 H48 C16 O52
  • Reduced Formula: Na2Sc2P4H12C4O13
  • Formula Anonymous: A2B2C4D4E12F13
  • Spacegroup Number: 86
  • Spacegroup Symbol: P4_2/n
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -960.72758
  • Final energy per atom: -6.491402567567567
  • 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.