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  1. Third-Parties
  2. MatprojStructure
  3. mp-721059

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-721059
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 7
  • Element list: ['H', 'Au', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: Au-C-Cl-H-N-O-S
  • Density: 2.666378056598836
  • Atomic Density: 0.07873703079552158
  • Unit Cell Volume: 1117.6443804254463
  • Molar Volume: 7.6484224756193475
  • Full Formula: H32 Au4 C8 S8 N16 Cl4 O16
  • Reduced Formula: H8AuC2S2N4ClO4
  • Formula Anonymous: ABC2D2E4F4G8
  • Spacegroup Number: 54
  • Spacegroup Symbol: Pcca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -490.90293331
  • Final energy per atom: -5.578442423977273
  • 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.