Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1190517

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-1190517
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Np', 'H', 'O']
  • Chemical System: Ba-H-Np-O
  • Density: 5.263730089979317
  • Atomic Density: 0.07366435127474315
  • Unit Cell Volume: 298.6519207635106
  • Molar Volume: 8.175108659464671
  • Full Formula: Ba2 Np2 H6 O12
  • Reduced Formula: BaNp(HO2)3
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -163.35051936
  • Final energy per atom: -7.425023607272727
  • 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.