Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-572763

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-572763
  • 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: 60
  • Number of elements: 4
  • Element list: ['Ta', 'P', 'S', 'Cl']
  • Chemical System: Cl-P-S-Ta
  • Density: 2.303951579652923
  • Atomic Density: 0.032395725959011856
  • Unit Cell Volume: 1852.0961708317323
  • Molar Volume: 18.5893064030095
  • Full Formula: Ta4 P16 S20 Cl20
  • Reduced Formula: TaP4(SCl)5
  • Formula Anonymous: AB4C5D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -314.45392232999995
  • Final energy per atom: -5.240898705499999
  • 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.