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-116418
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ca', 'As', 'O']
  • Chemical System: As-Ca-O
  • Density: 4.30349322300297
  • Atomic Density: 0.07052115385633057
  • Unit Cell Volume: 56.72056937906904
  • Molar Volume: 8.539481319702489
  • Full Formula: Ca1 As1 O2
  • Reduced Formula: CaAsO2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm