Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1076545

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-1076545
  • 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: 144
  • Number of elements: 5
  • Element list: ['K', 'Na', 'V', 'Mo', 'O']
  • Chemical System: K-Mo-Na-O-V
  • Density: 3.7242489763299953
  • Atomic Density: 0.0748533556533956
  • Unit Cell Volume: 1923.7614498778678
  • Molar Volume: 8.045251555434865
  • Full Formula: K8 Na24 V20 Mo12 O80
  • Reduced Formula: K2Na6V5Mo3O20
  • Formula Anonymous: A2B3C5D6E20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1063.01915676
  • Final energy per atom: -7.3820774775
  • 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.