Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-14445

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-14445
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'Ir']
  • Chemical System: B-Ca-Ir
  • Density: 9.914499921527913
  • Atomic Density: 0.06691544929671728
  • Unit Cell Volume: 149.44232019810374
  • Molar Volume: 8.999626877339718
  • Full Formula: Ca2 B4 Ir4
  • Reduced Formula: Ca(BIr)2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -72.90267726
  • Final energy per atom: -7.290267726000001
  • 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.