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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227063

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-1227063
  • 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: 23
  • Number of elements: 3
  • Element list: ['Ca', 'Yb', 'Se']
  • Chemical System: Ca-Se-Yb
  • Density: 4.708064588543912
  • Atomic Density: 0.036486519976408775
  • Unit Cell Volume: 630.369791771624
  • Molar Volume: 16.505111377828737
  • Full Formula: Ca8 Yb3 Se12
  • Reduced Formula: Ca8(YbSe4)3
  • Formula Anonymous: A3B8C12
  • Spacegroup Number: 115
  • Spacegroup Symbol: P-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -110.87271662
  • Final energy per atom: -4.82055289652174
  • 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.