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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226181

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-1226181
  • 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: 39
  • Number of elements: 4
  • Element list: ['Cu', 'Bi', 'Se', 'I']
  • Chemical System: Bi-Cu-I-Se
  • Density: 6.475134610887557
  • Atomic Density: 0.04271726089107574
  • Unit Cell Volume: 912.9798865017506
  • Molar Volume: 14.097675352724016
  • Full Formula: Cu15 Bi4 Se16 I4
  • Reduced Formula: Cu15Bi4(Se4I)4
  • Formula Anonymous: A4B4C15D16
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -155.38731343
  • Final energy per atom: -3.984290087948718
  • 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.