Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1101665

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-1101665
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Na', 'Li', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Fe-Li-Na-O-P
  • Density: 2.7992231668244463
  • Atomic Density: 0.0914351763659562
  • Unit Cell Volume: 568.7089156133679
  • Molar Volume: 6.586240656328198
  • Full Formula: Na2 Li10 Fe4 P4 C4 O28
  • Reduced Formula: NaLi5Fe2P2(CO7)2
  • Formula Anonymous: AB2C2D2E5F14
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -373.56522781
  • Final energy per atom: -7.183946688653847
  • 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.