Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234974

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-1234974
  • 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: 24
  • Number of elements: 6
  • Element list: ['Ba', 'Ca', 'Nb', 'Ir', 'Cl', 'O']
  • Chemical System: Ba-Ca-Cl-Ir-Nb-O
  • Density: 4.913370661953291
  • Atomic Density: 0.047186117550621666
  • Unit Cell Volume: 508.6241726552857
  • Molar Volume: 12.762526506952808
  • Full Formula: Ba6 Ca1 Nb2 Ir1 Cl2 O12
  • Reduced Formula: Ba6CaNb2Ir(ClO6)2
  • Formula Anonymous: ABC2D2E6F12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -174.88281522
  • Final energy per atom: -7.2867839675
  • 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.