Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-31307

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-31307
  • 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: 128
  • Number of elements: 3
  • Element list: ['Ba', 'Sn', 'Se']
  • Chemical System: Ba-Se-Sn
  • Density: 5.132330094499807
  • Atomic Density: 0.031371759447569744
  • Unit Cell Volume: 4080.1026864279265
  • Molar Volume: 19.196056791346184
  • Full Formula: Ba32 Sn16 Se80
  • Reduced Formula: Ba2SnSe5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -598.7435762
  • Final energy per atom: -4.6776841890625
  • 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.