Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223617

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-1223617
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 7
  • Element list: ['K', 'Mg', 'Al', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Al-Fe-H-K-Mg-O-Si
  • Density: 2.8241075505026427
  • Atomic Density: 0.08336849260558984
  • Unit Cell Volume: 1055.554649600317
  • Molar Volume: 7.223521227006348
  • Full Formula: K4 Mg8 Al4 Fe4 Si12 H8 O48
  • Reduced Formula: KMg2AlFeSi3(HO6)2
  • Formula Anonymous: ABCD2E2F3G12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -643.29871887
  • Final energy per atom: -7.3102127144318185
  • 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.