Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1221077

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-1221077
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Mg', 'Cr', 'Si', 'O']
  • Chemical System: Ca-Cr-Mg-Na-O-Si
  • Density: 3.2943197001557234
  • Atomic Density: 0.08942390303793184
  • Unit Cell Volume: 447.30769560609315
  • Molar Volume: 6.734374764927817
  • Full Formula: Na2 Ca2 Mg2 Cr2 Si8 O24
  • Reduced Formula: NaCaMgCr(SiO3)4
  • Formula Anonymous: ABCDE4F12
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -316.21153223
  • Final energy per atom: -7.90528830575
  • 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.