Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-643060

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-643060
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Zn', 'H', 'Br', 'O']
  • Chemical System: Br-H-O-Zn
  • Density: 2.9158122210736153
  • Atomic Density: 0.060492386868576074
  • Unit Cell Volume: 446.3371574122109
  • Molar Volume: 9.955204401313376
  • Full Formula: Zn3 H12 Br6 O6
  • Reduced Formula: ZnH4(BrO)2
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -117.47212659999998
  • Final energy per atom: -4.350819503703703
  • 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.