Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196647

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-1196647
  • 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: 140
  • Number of elements: 5
  • Element list: ['Nd', 'Mg', 'Si', 'B', 'O']
  • Chemical System: B-Mg-Nd-O-Si
  • Density: 5.429702553759078
  • Atomic Density: 0.08143893574127309
  • Unit Cell Volume: 1719.0794394068719
  • Molar Volume: 7.394670258378623
  • Full Formula: Nd26 Mg4 Si8 B16 O86
  • Reduced Formula: Nd13Mg2Si4B8O43
  • Formula Anonymous: A2B4C8D13E43
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1169.29291509
  • Final energy per atom: -8.352092250642857
  • 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.