Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208574

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-1208574
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ta', 'Se', 'S', 'I']
  • Chemical System: I-S-Se-Ta
  • Density: 5.275407446092782
  • Atomic Density: 0.027766017450964346
  • Unit Cell Volume: 3025.2808184805986
  • Molar Volume: 21.688889199307347
  • Full Formula: Ta16 Se32 S4 I32
  • Reduced Formula: Ta4Se8SI8
  • Formula Anonymous: AB4C8D8
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -443.68364937
  • Final energy per atom: -5.281948206785715
  • 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.