Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-6841

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-6841
  • 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: 18
  • Number of elements: 5
  • Element list: ['Ba', 'Na', 'Cu', 'C', 'O']
  • Chemical System: Ba-C-Cu-Na-O
  • Density: 4.975204892694474
  • Atomic Density: 0.0657801895154301
  • Unit Cell Volume: 273.6386157078147
  • Molar Volume: 9.154945895355596
  • Full Formula: Ba4 Na1 Cu1 C2 O10
  • Reduced Formula: Ba4NaCu(CO5)2
  • Formula Anonymous: ABC2D4E10
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -125.33373052
  • Final energy per atom: -6.962985028888889
  • 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.