Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-720723

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-720723
  • 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: 50
  • Number of elements: 6
  • Element list: ['K', 'Al', 'Ni', 'P', 'H', 'O']
  • Chemical System: Al-H-K-Ni-O-P
  • Density: 2.7944767989088213
  • Atomic Density: 0.08900334871087053
  • Unit Cell Volume: 561.7766154218104
  • Molar Volume: 6.766195707493058
  • Full Formula: K2 Al4 Ni2 P6 H8 O28
  • Reduced Formula: KAl2NiP3(H2O7)2
  • Formula Anonymous: ABC2D3E4F14
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -349.81490863
  • Final energy per atom: -6.9962981725999995
  • 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.