Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198597

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-1198597
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 3
  • Element list: ['Pr', 'Ni', 'C']
  • Chemical System: C-Ni-Pr
  • Density: 8.584195574521003
  • Atomic Density: 0.08674224173784498
  • Unit Cell Volume: 1245.0681217854717
  • Molar Volume: 6.9425698936860485
  • Full Formula: Pr8 Ni88 C12
  • Reduced Formula: Pr2Ni22C3
  • Formula Anonymous: A2B3C22
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -669.16020504
  • Final energy per atom: -6.195927824444445
  • 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.