Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1229154

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-1229154
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 110
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'H', 'O']
  • Chemical System: Ca-H-O-P
  • Density: 2.591155771793636
  • Atomic Density: 0.08734839038937574
  • Unit Cell Volume: 1259.3248657433692
  • Molar Volume: 6.89439236734061
  • Full Formula: Ca16 P12 H24 O58
  • Reduced Formula: Ca8P6H12O29
  • Formula Anonymous: A6B8C12D29
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -753.9055113000001
  • Final energy per atom: -6.853686466363637
  • 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.