Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213657

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-1213657
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Fe', 'Ag', 'As', 'Xe', 'F']
  • Chemical System: Ag-As-F-Fe-Xe
  • Density: 4.070542437584575
  • Atomic Density: 0.0438440078153274
  • Unit Cell Volume: 638.6277485839581
  • Molar Volume: 13.735379268623166
  • Full Formula: Fe8 Ag2 As2 Xe4 F12
  • Reduced Formula: Fe4AgAs(XeF3)2
  • Formula Anonymous: ABC2D4E6
  • Spacegroup Number: 120
  • Spacegroup Symbol: I-4c2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -141.07758153999998
  • Final energy per atom: -5.038485055
  • 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.