Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-11957

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-11957
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ca', 'Sn', 'Ir']
  • Chemical System: Ca-Ir-Sn
  • Density: 8.556224723871873
  • Atomic Density: 0.04387919455768294
  • Unit Cell Volume: 182.3187522160034
  • Molar Volume: 13.724364862904178
  • Full Formula: Ca2 Sn4 Ir2
  • Reduced Formula: CaSn2Ir
  • Formula Anonymous: ABC2
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -42.34075156
  • Final energy per atom: -5.292593945
  • 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.