Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-686748

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-686748
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-Ca-H-O-Si
  • Density: 2.738889700644721
  • Atomic Density: 0.08466681491577893
  • Unit Cell Volume: 708.6601764774559
  • Molar Volume: 7.112752222922801
  • Full Formula: Ca8 Al8 Si4 H8 O32
  • Reduced Formula: Ca2Al2Si(HO4)2
  • Formula Anonymous: AB2C2D2E8
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -435.63372651
  • Final energy per atom: -7.260562108499999
  • 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.