Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195963

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-1195963
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['K', 'Zn', 'P', 'C', 'O']
  • Chemical System: C-K-O-P-Zn
  • Density: 2.463451952844284
  • Atomic Density: 0.06387026437212506
  • Unit Cell Volume: 688.8964752618583
  • Molar Volume: 9.42870805248811
  • Full Formula: K4 Zn4 P4 C8 O24
  • Reduced Formula: KZnP(CO3)2
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -306.25467542
  • Final energy per atom: -6.9603335322727276
  • 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.