Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-774663

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-774663
  • 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: 48
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'P', 'C', 'O']
  • Chemical System: C-Na-Ni-O-P
  • Density: 2.8507978857237926
  • Atomic Density: 0.07934232021039843
  • Unit Cell Volume: 604.9734854326737
  • Molar Volume: 7.590073927798689
  • Full Formula: Na8 Ni4 P4 C4 O28
  • Reduced Formula: Na2NiPCO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -329.56501782
  • Final energy per atom: -6.86593787125
  • 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.