Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-644318

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-644318
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Na', 'V', 'H', 'S', 'O']
  • Chemical System: H-Na-O-S-V
  • Density: 2.875287216212392
  • Atomic Density: 0.09579059353023275
  • Unit Cell Volume: 542.8507965512097
  • Molar Volume: 6.286776747133668
  • Full Formula: Na2 V6 H12 S4 O28
  • Reduced Formula: NaV3H6(SO7)2
  • Formula Anonymous: AB2C3D6E14
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -354.40800381
  • Final energy per atom: -6.8155385348076925
  • 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.