Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204218

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-1204218
  • 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: 88
  • Number of elements: 6
  • Element list: ['Sb', 'H', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-H-O-S-Sb
  • Density: 2.2538318251960536
  • Atomic Density: 0.049572474177646444
  • Unit Cell Volume: 1775.1786946248803
  • Molar Volume: 12.148154514981915
  • Full Formula: Sb8 H24 C4 S4 Cl24 O24
  • Reduced Formula: Sb2H6CS(ClO)6
  • Formula Anonymous: ABC2D6E6F6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -437.35400762000006
  • Final energy per atom: -4.969931904772728
  • 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.