Download Simmate

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

learn more

Entry Data

Table mix-ins: ['Structure'] Extra columns: ['energy_above_hull']

Base Information:

  • Database Entry ID: jvasp-112698
  • Created at: Sept. 4, 2022, 2:38 p.m.
  • Last updated at: Sept. 4, 2022, 2:38 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'Fe', 'C', 'O']
  • Chemical System: C-Ca-Fe-Mg-O
  • Density: 3.00220277309259
  • Atomic Density: 0.09275719203468334
  • Unit Cell Volume: 323.4250556957625
  • Molar Volume: 6.492370702369072
  • Full Formula: Ca3 Mg2 Fe1 C6 O18
  • Reduced Formula: Ca3Mg2Fe(CO3)6
  • Formula Anonymous: AB2C3D6E18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1