Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202239

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-1202239
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 6
  • Element list: ['Ba', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: Ba-C-H-N-O-S
  • Density: 2.2486680598091566
  • Atomic Density: 0.07383126481698124
  • Unit Cell Volume: 433.4207206029061
  • Molar Volume: 8.156626836785414
  • Full Formula: Ba2 H12 C4 S2 N2 O10
  • Reduced Formula: BaH6C2SNO5
  • Formula Anonymous: ABCD2E5F6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -199.16883954
  • Final energy per atom: -6.224026235625
  • 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.