Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-707239

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-707239
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 6
  • Element list: ['H', 'C', 'Se', 'S', 'Br', 'N']
  • Chemical System: Br-C-H-N-S-Se
  • Density: 2.1509712952876088
  • Atomic Density: 0.06294359802435114
  • Unit Cell Volume: 1207.4301817096268
  • Molar Volume: 9.567519094904934
  • Full Formula: H32 C8 Se4 S8 Br8 N16
  • Reduced Formula: H8C2SeS2(BrN2)2
  • Formula Anonymous: AB2C2D2E4F8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -405.64641102
  • Final energy per atom: -5.337452776578948
  • 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.