Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-709069

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-709069
  • 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: 136
  • Number of elements: 6
  • Element list: ['Ti', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P-Ti
  • Density: 2.436692766411704
  • Atomic Density: 0.09544700397261786
  • Unit Cell Volume: 1424.874478396578
  • Molar Volume: 6.309407848702774
  • Full Formula: Ti8 P16 H36 C8 N4 O64
  • Reduced Formula: Ti2P4H9C2NO16
  • Formula Anonymous: AB2C2D4E9F16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -970.73718657
  • Final energy per atom: -7.137773430661764
  • 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.