Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-697226

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-697226
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 132
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'Si', 'H', 'O']
  • Chemical System: Ca-H-Mn-O-Si
  • Density: 2.9011287536594246
  • Atomic Density: 0.08751071847245248
  • Unit Cell Volume: 1508.3866559906294
  • Molar Volume: 6.881603608243385
  • Full Formula: Ca4 Mn14 Si20 H24 O70
  • Reduced Formula: Ca2Mn7Si10H12O35
  • Formula Anonymous: A2B7C10D12E35
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1001.21476078
  • Final energy per atom: -7.584960308939394
  • 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.