Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695140

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-695140
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'P', 'O', 'F']
  • Chemical System: Ba-F-Nb-O-P
  • Density: 3.7755753393837264
  • Atomic Density: 0.060376988825979416
  • Unit Cell Volume: 480.3154407647717
  • Molar Volume: 9.974231701678956
  • Full Formula: Ba4 Nb1 P4 O18 F2
  • Reduced Formula: Ba4NbP4(O9F)2
  • Formula Anonymous: AB2C4D4E18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -212.38093559
  • Final energy per atom: -7.3234805375862075
  • 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.