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  1. Third-Parties
  2. MatprojStructure
  3. mp-541025

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-541025
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 122
  • Number of elements: 6
  • Element list: ['Ca', 'Si', 'H', 'C', 'S', 'O']
  • Chemical System: C-Ca-H-O-S-Si
  • Density: 1.8526377982188187
  • Atomic Density: 0.10930733523512508
  • Unit Cell Volume: 1116.1190576787224
  • Molar Volume: 5.509365631360512
  • Full Formula: Ca6 Si2 H60 C2 S2 O50
  • Reduced Formula: Ca3SiH30CSO25
  • Formula Anonymous: ABCD3E25F30
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -707.21242103
  • Final energy per atom: -5.796823123196721
  • 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.