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-36487
  • Created at: Sept. 4, 2022, 2:36 p.m.
  • Last updated at: Sept. 4, 2022, 2:36 p.m.
  • Input Source: JARVIS

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ba', 'As', 'P']
  • Chemical System: As-Ba-P
  • Density: 3.9205066788843475
  • Atomic Density: 0.022794864577079032
  • Unit Cell Volume: 219.34765100678248
  • Molar Volume: 26.418848594763997
  • Full Formula: Ba3 As1 P1
  • Reduced Formula: Ba3AsP
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m