Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214046

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-1214046
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 2
  • Element list: ['Ca', 'Si']
  • Chemical System: Ca-Si
  • Density: 2.457602651062123
  • Atomic Density: 0.04454466656650681
  • Unit Cell Volume: 942.8738216570208
  • Molar Volume: 13.519330649851705
  • Full Formula: Ca18 Si24
  • Reduced Formula: Ca3Si4
  • Formula Anonymous: A3B4
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -184.3268098
  • Final energy per atom: -4.388733566666667
  • 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.