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  1. Third-Parties
  2. MatprojStructure
  3. mp-756968

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-756968
  • 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: 26
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'P', 'C', 'O']
  • Chemical System: C-Ca-K-O-P
  • Density: 2.4970426946465865
  • Atomic Density: 0.06258558501455004
  • Unit Cell Volume: 415.4311251377687
  • Molar Volume: 9.622248891018529
  • Full Formula: K6 Ca2 P2 C2 O14
  • Reduced Formula: K3CaPCO7
  • Formula Anonymous: ABCD3E7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -177.59841096
  • Final energy per atom: -6.830708113846153
  • 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.