Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-6404

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-6404
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'P', 'N']
  • Chemical System: Ba-Ca-N-P
  • Density: 3.7766583502526316
  • Atomic Density: 0.0835859188580057
  • Unit Cell Volume: 1004.9539581265803
  • Molar Volume: 7.204731182330253
  • Full Formula: Ba4 Ca8 P24 N48
  • Reduced Formula: BaCa2(PN2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -642.7292810499999
  • Final energy per atom: -7.651539060119047
  • 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.