Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1221674

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-1221674
  • 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: 44
  • Number of elements: 5
  • Element list: ['Na', 'As', 'P', 'H', 'O']
  • Chemical System: As-H-Na-O-P
  • Density: 2.333436147207067
  • Atomic Density: 0.09662983829231044
  • Unit Cell Volume: 455.3458929207523
  • Molar Volume: 6.232175140128767
  • Full Formula: Na4 As2 P2 H16 O20
  • Reduced Formula: Na2AsP(H4O5)2
  • Formula Anonymous: ABC2D8E10
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -254.66822496
  • Final energy per atom: -5.7879142036363636
  • 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.