Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-722271

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-722271
  • 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: 54
  • Number of elements: 5
  • Element list: ['H', 'Ru', 'S', 'N', 'O']
  • Chemical System: H-N-O-Ru-S
  • Density: 2.293039813671563
  • Atomic Density: 0.11252778925090456
  • Unit Cell Volume: 479.8814618102516
  • Molar Volume: 5.351692057659074
  • Full Formula: H28 Ru2 S4 N8 O12
  • Reduced Formula: H14RuS2(N2O3)2
  • Formula Anonymous: AB2C4D6E14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -305.05090243
  • Final energy per atom: -5.649090785740741
  • 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.