Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1039855

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-1039855
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 63
  • Number of elements: 4
  • Element list: ['Na', 'Mg', 'B', 'O']
  • Chemical System: B-Mg-Na-O
  • Density: 3.3362678479172243
  • Atomic Density: 0.10054258130000558
  • Unit Cell Volume: 626.600184572708
  • Molar Volume: 5.989642082125124
  • Full Formula: Na1 Mg30 B1 O31
  • Reduced Formula: NaMg30BO31
  • Formula Anonymous: ABC30D31
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -391.38160716
  • Final energy per atom: -6.2124064628571425
  • 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.