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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196815

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-1196815
  • 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: 34
  • Number of elements: 3
  • Element list: ['Np', 'P', 'S']
  • Chemical System: Np-P-S
  • Density: 2.8588857807799317
  • Atomic Density: 0.03925066486972917
  • Unit Cell Volume: 866.2273648827137
  • Molar Volume: 15.342773886728185
  • Full Formula: Np2 P8 S24
  • Reduced Formula: Np(PS3)4
  • Formula Anonymous: AB4C12
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -193.79984943
  • Final energy per atom: -5.699995571470588
  • 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.