Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227531

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-1227531
  • 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: 28
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Nd', 'O']
  • Chemical System: Ba-Nd-O-Sr
  • Density: 6.495337792310917
  • Atomic Density: 0.058889744273787105
  • Unit Cell Volume: 475.46479179505127
  • Molar Volume: 10.226128223621041
  • Full Formula: Ba2 Sr2 Nd8 O16
  • Reduced Formula: BaSrNd4O8
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -223.19103654
  • Final energy per atom: -7.971108447857143
  • 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.