Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227046

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-1227046
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['Ca', 'Si', 'Au']
  • Chemical System: Au-Ca-Si
  • Density: 6.6611112363492255
  • Atomic Density: 0.04538996611943166
  • Unit Cell Volume: 66.09390260627856
  • Molar Volume: 13.267559495758011
  • Full Formula: Ca1 Si1 Au1
  • Reduced Formula: CaSiAu
  • Formula Anonymous: ABC
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -12.569544840000002
  • Final energy per atom: -4.1898482800000005
  • 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.