Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-654906

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-654906
  • 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: 66
  • Number of elements: 5
  • Element list: ['Mn', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-Mn-N-S
  • Density: 1.2093638231057477
  • Atomic Density: 0.08888838733675243
  • Unit Cell Volume: 742.5041895513292
  • Molar Volume: 6.7749465823754935
  • Full Formula: Mn2 H42 C14 S6 N2
  • Reduced Formula: MnH21C7S3N
  • Formula Anonymous: ABC3D7E21
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -222.71703064
  • Final energy per atom: -3.374500464242424
  • 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.