Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233765

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-1233765
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 33
  • Number of elements: 5
  • Element list: ['Mg', 'H', 'Br', 'N', 'O']
  • Chemical System: Br-H-Mg-N-O
  • Density: 1.9505022866071309
  • Atomic Density: 0.08007048436708564
  • Unit Cell Volume: 412.13688490643403
  • Molar Volume: 7.521049494831712
  • Full Formula: Mg1 H20 Br4 N4 O4
  • Reduced Formula: MgH20Br4(NO)4
  • Formula Anonymous: AB4C4D4E20
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -159.08825343
  • Final energy per atom: -4.820856164545455
  • 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.