Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-778085

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-778085
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 5
  • Element list: ['Na', 'Bi', 'P', 'C', 'O']
  • Chemical System: Bi-C-Na-O-P
  • Density: 3.624083415790814
  • Atomic Density: 0.07040915302936718
  • Unit Cell Volume: 1590.7022763544046
  • Molar Volume: 8.553065192373792
  • Full Formula: Na20 Bi8 P4 C16 O64
  • Reduced Formula: Na5Bi2P(CO4)4
  • Formula Anonymous: AB2C4D5E16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -768.1852845799999
  • Final energy per atom: -6.858797183749999
  • 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.