Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195289

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-1195289
  • 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: 72
  • Number of elements: 5
  • Element list: ['Mn', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mn-N-O
  • Density: 1.822220432174929
  • Atomic Density: 0.0949512756021955
  • Unit Cell Volume: 758.2836517294264
  • Molar Volume: 6.342348453779755
  • Full Formula: Mn4 H28 C12 N4 O24
  • Reduced Formula: MnH7C3NO6
  • Formula Anonymous: ABC3D6E7
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -477.72585369
  • Final energy per atom: -6.6350813012500005
  • 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.