Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1301981

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-1301981
  • 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: 26
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-Y
  • Density: 6.067084158178765
  • Atomic Density: 0.07289022735739366
  • Unit Cell Volume: 356.7007669288423
  • Molar Volume: 8.26193164479016
  • Full Formula: Ba4 Y2 Ni6 O14
  • Reduced Formula: Ba2YNi3O7
  • Formula Anonymous: AB2C3D7
  • Spacegroup Number: 69
  • Spacegroup Symbol: Fmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -180.94249894
  • Final energy per atom: -6.959326882307693
  • 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.