Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1245870

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-1245870
  • 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: 40
  • Number of elements: 3
  • Element list: ['Sc', 'Si', 'N']
  • Chemical System: N-Sc-Si
  • Density: 3.277385229527481
  • Atomic Density: 0.0862900154881438
  • Unit Cell Volume: 463.5530515751962
  • Molar Volume: 6.978954315783429
  • Full Formula: Sc6 Si12 N22
  • Reduced Formula: Sc3Si6N11
  • Formula Anonymous: A3B6C11
  • Spacegroup Number: 100
  • Spacegroup Symbol: P4bm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -342.77629142
  • Final energy per atom: -8.5694072855
  • 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.