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  1. Third-Parties
  2. MatprojStructure
  3. mp-1379759

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-1379759
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Ca-Cu-Hg-O
  • Density: 5.803071122034764
  • Atomic Density: 0.062258278145132157
  • Unit Cell Volume: 465.80151048182256
  • Molar Volume: 9.672835387386728
  • Full Formula: Ba4 Ca1 Cu6 Hg2 O16
  • Reduced Formula: Ba4CaCu6(HgO8)2
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -156.67020735999998
  • Final energy per atom: -5.402420943448275
  • 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.