Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228555

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-1228555
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Er', 'Ni', 'O']
  • Chemical System: Ba-Ca-Er-Ni-O
  • Density: 7.409982696245586
  • Atomic Density: 0.0734289010780404
  • Unit Cell Volume: 245.1350862635076
  • Molar Volume: 8.20132219274214
  • Full Formula: Ba2 Ca1 Er3 Ni2 O10
  • Reduced Formula: Ba2CaEr3(NiO5)2
  • Formula Anonymous: AB2C2D3E10
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -134.30818335
  • Final energy per atom: -7.461565741666667
  • 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.