Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-769494

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-769494
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Fe-Na-O-P
  • Density: 2.856763228785139
  • Atomic Density: 0.08015211737416468
  • Unit Cell Volume: 623.8138384615704
  • Molar Volume: 7.513389486502957
  • Full Formula: Na10 Fe4 P4 C4 O28
  • Reduced Formula: Na5Fe2P2(CO7)2
  • Formula Anonymous: A2B2C2D5E14
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -356.77749066
  • Final energy per atom: -7.1355498132
  • 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.