Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1047030

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-1047030
  • 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: 26
  • Number of elements: 4
  • Element list: ['Ca', 'Nb', 'Cr', 'O']
  • Chemical System: Ca-Cr-Nb-O
  • Density: 4.334765155571676
  • Atomic Density: 0.07609635651820984
  • Unit Cell Volume: 341.6720745858339
  • Molar Volume: 7.913835872758117
  • Full Formula: Ca4 Nb4 Cr2 O16
  • Reduced Formula: Ca2Nb2CrO8
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -225.09774354
  • Final energy per atom: -8.65760552076923
  • 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.