Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197775

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-1197775
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Na', 'P', 'H', 'N', 'O']
  • Chemical System: H-N-Na-O-P
  • Density: 2.3066822718843967
  • Atomic Density: 0.09089201792304492
  • Unit Cell Volume: 462.0867812128445
  • Molar Volume: 6.625599142378746
  • Full Formula: Na6 P6 H10 N6 O14
  • Reduced Formula: Na3P3H5N3O7
  • Formula Anonymous: A3B3C3D5E7
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -266.10415752
  • Final energy per atom: -6.335813274285714
  • 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.