Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-622613

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-622613
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Rb', 'Fe', 'C', 'N', 'O']
  • Chemical System: C-Fe-N-O-Rb
  • Density: 2.2690626586928615
  • Atomic Density: 0.052980913649456333
  • Unit Cell Volume: 1132.4833013825478
  • Molar Volume: 11.366623082125344
  • Full Formula: Rb8 Fe4 C20 N24 O4
  • Reduced Formula: Rb2FeC5N6O
  • Formula Anonymous: ABC2D5E6
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -446.31382905
  • Final energy per atom: -7.4385638174999995
  • 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.