Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1263007

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-1263007
  • 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: 56
  • Number of elements: 6
  • Element list: ['Ca', 'Mn', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Ca-Fe-H-Mn-O-Si
  • Density: 2.647326539416719
  • Atomic Density: 0.08141208898957586
  • Unit Cell Volume: 687.8585317614235
  • Molar Volume: 7.3971087522039705
  • Full Formula: Ca4 Mn2 Fe2 Si8 H10 O30
  • Reduced Formula: Ca2MnFeSi4(HO3)5
  • Formula Anonymous: ABC2D4E5F15
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -391.02240046
  • Final energy per atom: -6.982542865357142
  • 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.