Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-709143

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-709143
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 184
  • Number of elements: 6
  • Element list: ['Zr', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-Zr
  • Density: 1.8886304012548025
  • Atomic Density: 0.09500294664364399
  • Unit Cell Volume: 1936.7820315109163
  • Molar Volume: 6.338898921302986
  • Full Formula: Zr8 H88 C32 N8 O8 F40
  • Reduced Formula: ZrH11C4NOF5
  • Formula Anonymous: ABCD4E5F11
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1024.44440468
  • Final energy per atom: -5.567632634130434
  • 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.