Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-779682

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-779682
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Na', 'Sc', 'P', 'H', 'O']
  • Chemical System: H-Na-O-P-Sc
  • Density: 2.5829497004890305
  • Atomic Density: 0.08378792725694262
  • Unit Cell Volume: 668.3540437546732
  • Molar Volume: 7.187360944653287
  • Full Formula: Na4 Sc4 P8 H8 O32
  • Reduced Formula: NaScP2(HO4)2
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -409.1721258
  • Final energy per atom: -7.306645103571428
  • 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.