Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204058

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-1204058
  • 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: 39
  • Number of elements: 5
  • Element list: ['Zn', 'Cu', 'H', 'S', 'O']
  • Chemical System: Cu-H-O-S-Zn
  • Density: 3.075420192811855
  • Atomic Density: 0.10475013983665026
  • Unit Cell Volume: 372.3145387759624
  • Molar Volume: 5.749052716675189
  • Full Formula: Zn3 Cu2 H14 S2 O18
  • Reduced Formula: Zn3Cu2H14(SO9)2
  • Formula Anonymous: A2B2C3D14E18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -213.00099770000003
  • Final energy per atom: -5.461564043589744
  • 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.