Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214648

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-1214648
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'B', 'S']
  • Chemical System: B-Ba-S-Sr
  • Density: 3.3490064583452726
  • Atomic Density: 0.04127035923193267
  • Unit Cell Volume: 1163.0623259237423
  • Molar Volume: 14.59192716534536
  • Full Formula: Ba4 Sr10 B8 S26
  • Reduced Formula: Ba2Sr5B4S13
  • Formula Anonymous: A2B4C5D13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -268.83355487
  • Final energy per atom: -5.600699059791666
  • 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.