Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557587

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-557587
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 3
  • Element list: ['Nd', 'Ti', 'O']
  • Chemical System: Nd-O-Ti
  • Density: 5.021792113679206
  • Atomic Density: 0.08039852244997062
  • Unit Cell Volume: 1840.8298497288379
  • Molar Volume: 7.490362479916696
  • Full Formula: Nd16 Ti36 O96
  • Reduced Formula: Nd4Ti9O24
  • Formula Anonymous: A4B9C24
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1372.62260895
  • Final energy per atom: -9.274477087500001
  • 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.