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  1. Third-Parties
  2. MatprojStructure
  3. mp-720719

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-720719
  • 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: 108
  • Number of elements: 6
  • Element list: ['Ca', 'Y', 'Si', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-O-Si-Y
  • Density: 3.2855983208205135
  • Atomic Density: 0.08343101689004112
  • Unit Cell Volume: 1294.4826040217135
  • Molar Volume: 7.218107826657501
  • Full Formula: Ca8 Y8 Si16 H8 C4 O64
  • Reduced Formula: Ca2Y2Si4H2CO16
  • Formula Anonymous: AB2C2D2E4F16
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -873.8363423399999
  • Final energy per atom: -8.091077243888888
  • 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.