Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1176694

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-1176694
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Li', 'Mn', 'H', 'S', 'O']
  • Chemical System: H-Li-Mn-O-S
  • Density: 2.077873744776987
  • Atomic Density: 0.09210360512994423
  • Unit Cell Volume: 1042.3044772738108
  • Molar Volume: 6.538441955126157
  • Full Formula: Li4 Mn4 H32 S8 O48
  • Reduced Formula: LiMnH8(SO6)2
  • Formula Anonymous: ABC2D8E12
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -573.67267142
  • Final energy per atom: -5.975756993958334
  • 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.