Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203230

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-1203230
  • 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: 88
  • Number of elements: 5
  • Element list: ['In', 'H', 'C', 'Se', 'I']
  • Chemical System: C-H-I-In-Se
  • Density: 2.4746093892268894
  • Atomic Density: 0.04594431647361038
  • Unit Cell Volume: 1915.3620459354463
  • Molar Volume: 13.107477098846413
  • Full Formula: In4 H48 C16 Se8 I12
  • Reduced Formula: InH12C4Se2I3
  • Formula Anonymous: AB2C3D4E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -394.9025492900001
  • Final energy per atom: -4.487528969204546
  • 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.