Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247383

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-1247383
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'N']
  • Chemical System: Ba-Mo-N
  • Density: 6.247886093622996
  • Atomic Density: 0.05131642768531584
  • Unit Cell Volume: 350.76486832599005
  • Molar Volume: 11.73530783734432
  • Full Formula: Ba6 Mo4 N8
  • Reduced Formula: Ba3(MoN2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -132.086937
  • Final energy per atom: -7.338163166666667
  • 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.