Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196129

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-1196129
  • 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: 70
  • Number of elements: 6
  • Element list: ['Na', 'Fe', 'P', 'H', 'C', 'O']
  • Chemical System: C-Fe-H-Na-O-P
  • Density: 2.3717404740394756
  • Atomic Density: 0.07556516545728577
  • Unit Cell Volume: 926.3527655420598
  • Molar Volume: 7.969466782156516
  • Full Formula: Na4 Fe6 P4 H4 C16 O36
  • Reduced Formula: Na2Fe3P2H2(C4O9)2
  • Formula Anonymous: A2B2C2D3E8F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -511.58086920000005
  • Final energy per atom: -7.308298131428572
  • 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.