Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1102535

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-1102535
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 5
  • Element list: ['Pt', 'C', 'S', 'I', 'O']
  • Chemical System: C-I-O-Pt-S
  • Density: 2.6923507405134175
  • Atomic Density: 0.030072758445972278
  • Unit Cell Volume: 365.7795482832822
  • Molar Volume: 20.025235699010384
  • Full Formula: Pt1 C4 S2 I2 O2
  • Reduced Formula: PtC4S2(IO)2
  • Formula Anonymous: AB2C2D2E4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -57.16980238
  • Final energy per atom: -5.197254761818182
  • 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.