Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1095616

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-1095616
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Nd', 'Ag', 'S']
  • Chemical System: Ag-Ba-Nd-S
  • Density: 5.188292394414823
  • Atomic Density: 0.038602827959926436
  • Unit Cell Volume: 310.8580545564483
  • Molar Volume: 15.600258007655757
  • Full Formula: Ba2 Nd2 Ag2 S6
  • Reduced Formula: BaNdAgS3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -66.27543232
  • Final energy per atom: -5.522952693333333
  • 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.