Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1201712

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-1201712
  • 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: 76
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-S
  • Density: 1.6623019490252637
  • Atomic Density: 0.08104554036484432
  • Unit Cell Volume: 937.744379985244
  • Molar Volume: 7.430564017329034
  • Full Formula: H28 C8 S8 N16 Cl4 O12
  • Reduced Formula: H7C2S2N4ClO3
  • Formula Anonymous: AB2C2D3E4F7
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -449.46123331
  • Final energy per atom: -5.91396359618421
  • 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.