Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-28903

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-28903
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'Cl']
  • Chemical System: Cl-Fe-Zr
  • Density: 3.135730852680322
  • Atomic Density: 0.036066292294048355
  • Unit Cell Volume: 1164.5222541195571
  • Molar Volume: 16.697421267763005
  • Full Formula: Zr12 Fe2 Cl28
  • Reduced Formula: Zr6FeCl14
  • Formula Anonymous: AB6C14
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -258.52941421
  • Final energy per atom: -6.155462243095239
  • 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.