Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203619

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-1203619
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Ti', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Ti
  • Density: 1.4590131739798045
  • Atomic Density: 0.07223016973287533
  • Unit Cell Volume: 802.9885602442588
  • Molar Volume: 8.337431273208043
  • Full Formula: Ti2 H32 C8 N4 Cl12
  • Reduced Formula: TiH16C4(NCl3)2
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -294.75870706
  • Final energy per atom: -5.082046673448276
  • 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.