Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-648469

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-648469
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['Sb', 'P', 'S', 'N', 'Cl']
  • Chemical System: Cl-N-P-S-Sb
  • Density: 2.1250835503217327
  • Atomic Density: 0.03553002617958957
  • Unit Cell Volume: 1913.874187885147
  • Molar Volume: 16.949440818198592
  • Full Formula: Sb4 P8 S4 N12 Cl40
  • Reduced Formula: SbP2SN3Cl10
  • Formula Anonymous: ABC2D3E10
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -310.93534389
  • Final energy per atom: -4.572578586617647
  • 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.