Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568912

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-568912
  • 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: 13
  • Number of elements: 2
  • Element list: ['Be', 'Nb']
  • Chemical System: Be-Nb
  • Density: 2.9577773237318477
  • Atomic Density: 0.11517285003302027
  • Unit Cell Volume: 112.87382396348511
  • Molar Volume: 5.2287850463659105
  • Full Formula: Be12 Nb1
  • Reduced Formula: Be12Nb
  • Formula Anonymous: AB12
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -56.90358523
  • Final energy per atom: -4.377198863846154
  • 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.