Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758221

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-758221
  • 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: 54
  • Number of elements: 5
  • Element list: ['Ca', 'H', 'S', 'N', 'O']
  • Chemical System: Ca-H-N-O-S
  • Density: 1.9240919542256856
  • Atomic Density: 0.10280714428538636
  • Unit Cell Volume: 525.2553251561905
  • Molar Volume: 5.857706487092867
  • Full Formula: Ca2 H24 S4 N4 O20
  • Reduced Formula: CaH12S2(NO5)2
  • Formula Anonymous: AB2C2D10E12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -310.2951436
  • Final energy per atom: -5.746206362962964
  • 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.