Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1221263

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-1221263
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Mn', 'Si', 'H', 'O']
  • Chemical System: Ca-H-Mn-Na-O-Si
  • Density: 2.848939687096481
  • Atomic Density: 0.08166952269019462
  • Unit Cell Volume: 783.6460639396383
  • Molar Volume: 7.373792036038222
  • Full Formula: Na4 Ca7 Mn1 Si12 H4 O36
  • Reduced Formula: Na4Ca7MnSi12(HO9)4
  • Formula Anonymous: AB4C4D7E12F36
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -480.66575891
  • Final energy per atom: -7.51040248296875
  • 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.