Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-696500

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-696500
  • 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: 72
  • Number of elements: 3
  • Element list: ['Nb', 'H', 'I']
  • Chemical System: H-I-Nb
  • Density: 5.0835164717398635
  • Atomic Density: 0.02819520218297066
  • Unit Cell Volume: 2553.625951421145
  • Molar Volume: 21.35874295534314
  • Full Formula: Nb24 H4 I44
  • Reduced Formula: Nb6HI11
  • Formula Anonymous: AB6C11
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -375.52190667
  • Final energy per atom: -5.215582037083333
  • 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.