Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-779754

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-779754
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'As', 'C', 'O']
  • Chemical System: As-C-Na-Ni-O
  • Density: 2.91550274324122
  • Atomic Density: 0.08042198343391353
  • Unit Cell Volume: 696.3270191665665
  • Molar Volume: 7.48817736502193
  • Full Formula: Na10 Ni4 As2 C8 O32
  • Reduced Formula: Na5Ni2As(CO4)4
  • Formula Anonymous: AB2C4D5E16
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -376.51733362
  • Final energy per atom: -6.723523814642857
  • 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.