Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780786

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-780786
  • 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: 58
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Fe-Na-O-P
  • Density: 2.5860106313820315
  • Atomic Density: 0.07724919560837996
  • Unit Cell Volume: 750.816879622086
  • Molar Volume: 7.795732644945134
  • Full Formula: Na12 Fe4 P2 C8 O32
  • Reduced Formula: Na6Fe2P(CO4)4
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 203
  • Spacegroup Symbol: Fd-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -411.86157615
  • Final energy per atom: -7.101061657758621
  • 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.