Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197637

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-1197637
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 218
  • Number of elements: 4
  • Element list: ['Sm', 'H', 'N', 'O']
  • Chemical System: H-N-O-Sm
  • Density: 2.8528769990979783
  • Atomic Density: 0.09990046415290504
  • Unit Cell Volume: 2182.1720434284957
  • Molar Volume: 6.028140921129925
  • Full Formula: Sm12 H88 N16 O102
  • Reduced Formula: Sm6H44N8O51
  • Formula Anonymous: A6B8C44D51
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1330.71752865
  • Final energy per atom: -6.104208847018349
  • 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.