Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-699482

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-699482
  • 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: 72
  • Number of elements: 4
  • Element list: ['Na', 'H', 'C', 'O']
  • Chemical System: C-H-Na-O
  • Density: 1.471405000894842
  • Atomic Density: 0.11148210960727668
  • Unit Cell Volume: 645.8435371705632
  • Molar Volume: 5.401889846913088
  • Full Formula: Na4 H40 C2 O26
  • Reduced Formula: Na2H20CO13
  • Formula Anonymous: AB2C13D20
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -388.90421541
  • Final energy per atom: -5.40144743625
  • 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.