Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-637502

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-637502
  • 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: 100
  • Number of elements: 5
  • Element list: ['Mn', 'Sn', 'C', 'Br', 'O']
  • Chemical System: Br-C-Mn-O-Sn
  • Density: 2.3074996711811555
  • Atomic Density: 0.05196780064722998
  • Unit Cell Volume: 1924.2684653680888
  • Molar Volume: 11.588215558475815
  • Full Formula: Mn8 Sn4 C40 Br8 O40
  • Reduced Formula: Mn2SnC10(BrO5)2
  • Formula Anonymous: AB2C2D10E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -752.9067237
  • Final energy per atom: -7.5290672370000005
  • 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.