Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-625509

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-625509
  • 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: 5
  • Number of elements: 3
  • Element list: ['H', 'Br', 'O']
  • Chemical System: Br-H-O
  • Density: 2.3335200303703503
  • Atomic Density: 0.07102588192625886
  • Unit Cell Volume: 70.39687314535772
  • Molar Volume: 8.478797582904162
  • Full Formula: H3 Br1 O1
  • Reduced Formula: H3BrO
  • Formula Anonymous: ABC3
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -21.91962667
  • Final energy per atom: -4.383925334
  • 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.