Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1264321

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-1264321
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 3
  • Element list: ['Al', 'Bi', 'Se']
  • Chemical System: Al-Bi-Se
  • Density: 4.818144598548058
  • Atomic Density: 0.032768634004767566
  • Unit Cell Volume: 2319.2910631838554
  • Molar Volume: 18.377759534083197
  • Full Formula: Al16 Bi12 Se48
  • Reduced Formula: Al4(BiSe4)3
  • Formula Anonymous: A3B4C12
  • Spacegroup Number: 68
  • Spacegroup Symbol: Ccce1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -328.32386025
  • Final energy per atom: -4.3200507927631575
  • 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.