Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-694988

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-694988
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Mn', 'V', 'O']
  • Chemical System: Ca-Mn-Na-O-V
  • Density: 3.55890984180334
  • Atomic Density: 0.07676361625575336
  • Unit Cell Volume: 1042.160386679335
  • Molar Volume: 7.845045678848731
  • Full Formula: Na3 Ca10 Mn7 V12 O48
  • Reduced Formula: Na3Ca10Mn7V12O48
  • Formula Anonymous: A3B7C10D12E48
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -651.4350364100001
  • Final energy per atom: -8.142937955125001
  • 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.