Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-560144

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-560144
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Ru', 'Br', 'N', 'O']
  • Chemical System: Br-K-N-O-Ru
  • Density: 3.4350781758946454
  • Atomic Density: 0.033979586654029226
  • Unit Cell Volume: 1177.1773567250527
  • Molar Volume: 17.722819354207502
  • Full Formula: K8 Ru4 Br20 N4 O4
  • Reduced Formula: K2RuBr5NO
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -183.33506528
  • Final energy per atom: -4.583376632
  • 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.