Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214292

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-1214292
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'P', 'H', 'O']
  • Chemical System: Ca-Fe-H-O-P
  • Density: 2.8875323293717305
  • Atomic Density: 0.09070264344156378
  • Unit Cell Volume: 507.15170202989754
  • Molar Volume: 6.639432470212219
  • Full Formula: Ca4 Fe2 P6 H8 O26
  • Reduced Formula: Ca2FeP3H4O13
  • Formula Anonymous: AB2C3D4E13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -327.16809424
  • Final energy per atom: -7.112349874782609
  • 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.