Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-707323

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-707323
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 5
  • Element list: ['La', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-La-N-O
  • Density: 1.8807237702643762
  • Atomic Density: 0.08796990556243087
  • Unit Cell Volume: 1068.5472423667622
  • Molar Volume: 6.84568287472604
  • Full Formula: La2 H32 C4 N22 O34
  • Reduced Formula: LaH16C2N11O17
  • Formula Anonymous: AB2C11D16E17
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -593.44412416
  • Final energy per atom: -6.313235363404256
  • 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.