Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-764629

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-764629
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 5
  • Element list: ['Rb', 'Na', 'V', 'H', 'O']
  • Chemical System: H-Na-O-Rb-V
  • Density: 2.969798533301433
  • Atomic Density: 0.05934275326571237
  • Unit Cell Volume: 1550.3156651337351
  • Molar Volume: 10.148064302030846
  • Full Formula: Rb12 Na4 V16 H8 O52
  • Reduced Formula: Rb3NaV4H2O13
  • Formula Anonymous: AB2C3D4E13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -653.6562431699999
  • Final energy per atom: -7.104959164891303
  • 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.