Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211611

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-1211611
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Ti', 'P', 'O']
  • Chemical System: K-Na-O-P-Ti
  • Density: 2.862800106586698
  • Atomic Density: 0.07263544171430772
  • Unit Cell Volume: 881.1125600602397
  • Molar Volume: 8.290912284510496
  • Full Formula: K4 Na4 Ti8 P8 O40
  • Reduced Formula: KNaTi2(PO5)2
  • Formula Anonymous: ABC2D2E10
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -507.82701119
  • Final energy per atom: -7.93479704984375
  • 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.