Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227225

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-1227225
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Sn', 'B', 'O']
  • Chemical System: B-Ca-O-Sn-Ti
  • Density: 3.8523024051185097
  • Atomic Density: 0.0884659165906949
  • Unit Cell Volume: 565.1894190090734
  • Molar Volume: 6.8073004746705195
  • Full Formula: Ca5 Ti1 Sn4 B10 O30
  • Reduced Formula: Ca5TiSn4(BO3)10
  • Formula Anonymous: AB4C5D10E30
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -394.85541661
  • Final energy per atom: -7.8971083322
  • 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.