Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555253

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-555253
  • 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: 80
  • Number of elements: 5
  • Element list: ['La', 'Ti', 'Ag', 'S', 'O']
  • Chemical System: Ag-La-O-S-Ti
  • Density: 5.369263426740999
  • Atomic Density: 0.05525131440992494
  • Unit Cell Volume: 1447.929354340019
  • Molar Volume: 10.899542977964389
  • Full Formula: La20 Ti8 Ag4 S20 O28
  • Reduced Formula: La5Ti2AgS5O7
  • Formula Anonymous: AB2C5D5E7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -639.46736394
  • Final energy per atom: -7.993342049250001
  • 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.