Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217518

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-1217518
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 5
  • Element list: ['Te', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Te
  • Density: 1.9406117016642555
  • Atomic Density: 0.04908057565294439
  • Unit Cell Volume: 387.11852392179867
  • Molar Volume: 12.269906536107891
  • Full Formula: Te1 H4 C2 N6 Cl6
  • Reduced Formula: TeH4C2(NCl)6
  • Formula Anonymous: AB2C4D6E6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -100.82935557
  • Final energy per atom: -5.306808187894737
  • 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.