Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-774705

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-774705
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Na', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Fe-Na-O-P
  • Density: 2.77252220463156
  • Atomic Density: 0.07801965825815203
  • Unit Cell Volume: 615.2295597242587
  • Molar Volume: 7.718747934108984
  • Full Formula: Na8 Fe4 P4 C4 O28
  • Reduced Formula: Na2FePCO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -349.03144821
  • Final energy per atom: -7.271488504375
  • 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.