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  1. Third-Parties
  2. MatprojStructure
  3. mp-557940

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-557940
  • 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: 40
  • Number of elements: 4
  • Element list: ['K', 'Nd', 'C', 'O']
  • Chemical System: C-K-Nd-O
  • Density: 3.5993646072784724
  • Atomic Density: 0.07145311207804837
  • Unit Cell Volume: 559.8076673876419
  • Molar Volume: 8.428101428839103
  • Full Formula: K4 Nd4 C8 O24
  • Reduced Formula: KNd(CO3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -318.05162749
  • Final energy per atom: -7.951290687249999
  • 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.