Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1071028

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-1071028
  • 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: 6
  • Number of elements: 3
  • Element list: ['La', 'As', 'Ir']
  • Chemical System: As-Ir-La
  • Density: 10.012603013316001
  • Atomic Density: 0.04454982293500303
  • Unit Cell Volume: 134.68066997154705
  • Molar Volume: 13.51776587032936
  • Full Formula: La2 As2 Ir2
  • Reduced Formula: LaAsIr
  • Formula Anonymous: ABC
  • Spacegroup Number: 109
  • Spacegroup Symbol: I4_1md
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -43.11719081
  • Final energy per atom: -7.186198468333333
  • 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.