Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559171

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-559171
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ba', 'Ho', 'P', 'S']
  • Chemical System: Ba-Ho-P-S
  • Density: 3.551301134559748
  • Atomic Density: 0.03877791724176802
  • Unit Cell Volume: 2578.7872870152287
  • Molar Volume: 15.529820032504228
  • Full Formula: Ba12 Ho8 P16 S64
  • Reduced Formula: Ba3Ho2(PS4)4
  • Formula Anonymous: A2B3C4D16
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -560.09868106
  • Final energy per atom: -5.6009868106
  • 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.