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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198652

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-1198652
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 152
  • Number of elements: 6
  • Element list: ['Te', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-S-Te
  • Density: 1.6103946143478394
  • Atomic Density: 0.07036915091455033
  • Unit Cell Volume: 2160.0374315241415
  • Molar Volume: 8.557927275991608
  • Full Formula: Te4 H72 C36 S24 N12 Cl4
  • Reduced Formula: TeH18C9S6N3Cl
  • Formula Anonymous: ABC3D6E9F18
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -830.82231021
  • Final energy per atom: -5.465936251381579
  • 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.