Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1173838

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-1173838
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'P', 'O', 'F']
  • Chemical System: Ca-F-Na-O-P
  • Density: 2.698913035766482
  • Atomic Density: 0.07211359333843899
  • Unit Cell Volume: 832.0206665948785
  • Molar Volume: 8.350909282438982
  • Full Formula: Na8 Ca8 P8 O28 F8
  • Reduced Formula: Na2Ca2P2O7F2
  • Formula Anonymous: A2B2C2D2E7
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -400.95959515
  • Final energy per atom: -6.6826599191666665
  • 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.