Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-774936

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-774936
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ti', 'Cu', 'Ni', 'P', 'O']
  • Chemical System: Cu-Ni-O-P-Ti
  • Density: 3.3672520981930325
  • Atomic Density: 0.08162359347299397
  • Unit Cell Volume: 441.04894759271997
  • Molar Volume: 7.377941234592287
  • Full Formula: Ti3 Cu1 Ni2 P6 O24
  • Reduced Formula: Ti3CuNi2(PO4)6
  • Formula Anonymous: AB2C3D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -285.68269897
  • Final energy per atom: -7.935630526944444
  • 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.