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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194841

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-1194841
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Sr', 'Cu', 'H', 'Cl', 'O']
  • Chemical System: Cl-Cu-H-O-Sr
  • Density: 3.35038788924603
  • Atomic Density: 0.07641297251185972
  • Unit Cell Volume: 706.6862893158475
  • Molar Volume: 7.8810450137446635
  • Full Formula: Sr6 Cu6 H18 Cl6 O18
  • Reduced Formula: SrCuH3ClO3
  • Formula Anonymous: ABCD3E3
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -288.05992787
  • Final energy per atom: -5.334443108703704
  • 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.