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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181808

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-1181808
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-H-Mo-N-O
  • Density: 2.403249817988741
  • Atomic Density: 0.042412781216579085
  • Unit Cell Volume: 1556.1346864515622
  • Molar Volume: 14.19888200504511
  • Full Formula: Mo12 H20 N4 Cl28 O2
  • Reduced Formula: Mo6H10N2Cl14O
  • Formula Anonymous: AB2C6D10E14
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -341.09765884
  • Final energy per atom: -5.168146346060606
  • 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.