Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203427

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-1203427
  • 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: 123
  • Number of elements: 5
  • Element list: ['Zn', 'Si', 'H', 'C', 'O']
  • Chemical System: C-H-O-Si-Zn
  • Density: 1.0742500785230673
  • Atomic Density: 0.0805265993872195
  • Unit Cell Volume: 1527.445601031074
  • Molar Volume: 7.4784491159771775
  • Full Formula: Zn3 Si12 H78 C26 O4
  • Reduced Formula: Zn3Si12H78(C13O2)2
  • Formula Anonymous: A3B4C12D26E78
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -629.00833059
  • Final energy per atom: -5.113888866585366
  • 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.