Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29947

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-29947
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['K', 'P', 'Se']
  • Chemical System: K-P-Se
  • Density: 3.9445259453328805
  • Atomic Density: 0.033655438036828016
  • Unit Cell Volume: 1188.5152098222386
  • Molar Volume: 17.89351472237614
  • Full Formula: K6 P2 Se32
  • Reduced Formula: K3PSe16
  • Formula Anonymous: AB3C16
  • Spacegroup Number: 203
  • Spacegroup Symbol: Fd-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -158.28582641999998
  • Final energy per atom: -3.9571456604999993
  • 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.