Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200604

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-1200604
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 47
  • Number of elements: 5
  • Element list: ['Si', 'P', 'H', 'C', 'Cl']
  • Chemical System: C-Cl-H-P-Si
  • Density: 1.2242140527933114
  • Atomic Density: 0.07837257653933537
  • Unit Cell Volume: 599.6995642526898
  • Molar Volume: 7.68398976519226
  • Full Formula: Si1 P4 H28 C10 Cl4
  • Reduced Formula: SiP4H28(C5Cl2)2
  • Formula Anonymous: AB4C4D10E28
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -237.35703086
  • Final energy per atom: -5.050149592765957
  • 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.