Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223831

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-1223831
  • 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: 5
  • Number of elements: 2
  • Element list: ['In', 'S']
  • Chemical System: In-S
  • Density: 3.8022748510055817
  • Atomic Density: 0.03513759336723124
  • Unit Cell Volume: 142.29773643697865
  • Molar Volume: 17.138739973057326
  • Full Formula: In2 S3
  • Reduced Formula: In2S3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -21.98653411
  • Final energy per atom: -4.397306822
  • 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.