Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204491

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-1204491
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Ca', 'Mn', 'Al', 'Si', 'B', 'O']
  • Chemical System: Al-B-Ca-Mn-O-Si
  • Density: 3.2236893247363057
  • Atomic Density: 0.08883330150805822
  • Unit Cell Volume: 585.3660633707618
  • Molar Volume: 6.77914774951117
  • Full Formula: Ca4 Mn2 Al4 Si8 B2 O32
  • Reduced Formula: Ca2MnAl2Si4BO16
  • Formula Anonymous: ABC2D2E4F16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -420.31231735
  • Final energy per atom: -8.082929179807692
  • 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.