Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213275

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-1213275
  • 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: 116
  • Number of elements: 6
  • Element list: ['H', 'Pd', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-Pd-S
  • Density: 2.09797437924501
  • Atomic Density: 0.08877971978356795
  • Unit Cell Volume: 1306.6047097556866
  • Molar Volume: 6.783239206748009
  • Full Formula: H40 Pd4 C8 S8 N32 O24
  • Reduced Formula: H10PdC2S2(N4O3)2
  • Formula Anonymous: AB2C2D6E8F10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -712.56649078
  • Final energy per atom: -6.142814575689655
  • 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.