Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-505081

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-505081
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Ti', 'Ni', 'P']
  • Chemical System: Ni-P-Ti
  • Density: 4.444983010882215
  • Atomic Density: 0.06923670581438258
  • Unit Cell Volume: 462.1825897637178
  • Molar Volume: 8.697901913682635
  • Full Formula: Ti8 Ni4 P20
  • Reduced Formula: Ti2NiP5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -218.59644043
  • Final energy per atom: -6.8311387634375
  • 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.