Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199647

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-1199647
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mo-N-O
  • Density: 2.6181313984377157
  • Atomic Density: 0.09274859585213893
  • Unit Cell Volume: 776.2920757828332
  • Molar Volume: 6.492972432273346
  • Full Formula: Mo6 H24 C6 N12 O24
  • Reduced Formula: MoH4C(NO2)2
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -501.25134993
  • Final energy per atom: -6.961824304583334
  • 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.