Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1221027

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-1221027
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'H', 'Se', 'O']
  • Chemical System: H-Na-Ni-O-Se
  • Density: 3.8710925262810525
  • Atomic Density: 0.09096199110294637
  • Unit Cell Volume: 395.7697007671803
  • Molar Volume: 6.620502351563999
  • Full Formula: Na2 Ni4 H6 Se4 O20
  • Reduced Formula: NaNi2H3(SeO5)2
  • Formula Anonymous: AB2C2D3E10
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -208.19722254
  • Final energy per atom: -5.783256181666667
  • 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.