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  1. Third-Parties
  2. MatprojStructure
  3. mp-1078933

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-1078933
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Na', 'Ca', 'H']
  • Chemical System: Ca-H-Na
  • Density: 1.4464776967643616
  • Atomic Density: 0.06590015759964397
  • Unit Cell Volume: 151.7447053882922
  • Molar Volume: 9.138279754330261
  • Full Formula: Na2 Ca2 H6
  • Reduced Formula: NaCaH3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -31.45119177
  • Final energy per atom: -3.145119177
  • 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.