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  1. Third-Parties
  2. MatprojStructure
  3. mp-605006

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-605006
  • 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: 152
  • Number of elements: 6
  • Element list: ['Li', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-Li-N-O-S
  • Density: 1.6692228178637372
  • Atomic Density: 0.09687257496063818
  • Unit Cell Volume: 1569.0715361056677
  • Molar Volume: 6.21655898219589
  • Full Formula: Li8 H64 C16 S16 N8 O40
  • Reduced Formula: LiH8C2S2NO5
  • Formula Anonymous: ABC2D2E5F8
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -849.79686009
  • Final energy per atom: -5.590768816381579
  • 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.