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  1. Third-Parties
  2. MatprojStructure
  3. mp-569084

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-569084
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['H', 'Au', 'C', 'N', 'Cl']
  • Chemical System: Au-C-Cl-H-N
  • Density: 3.3401694274787843
  • Atomic Density: 0.05884334205377337
  • Unit Cell Volume: 271.9084171898083
  • Molar Volume: 10.234192263411433
  • Full Formula: H6 Au2 C4 N2 Cl2
  • Reduced Formula: H3AuC2NCl
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -87.03927646
  • Final energy per atom: -5.43995477875
  • 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.