Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194780

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-1194780
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 5
  • Element list: ['H', 'Pd', 'S', 'N', 'O']
  • Chemical System: H-N-O-Pd-S
  • Density: 2.2179874493449634
  • Atomic Density: 0.07375036745729553
  • Unit Cell Volume: 610.166451388284
  • Molar Volume: 8.165573905088765
  • Full Formula: H8 Pd1 S8 N2 O26
  • Reduced Formula: H8PdS8(NO13)2
  • Formula Anonymous: AB2C8D8E26
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -274.76027618
  • Final energy per atom: -6.105783915111111
  • 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.