Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-28969

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-28969
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:40 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Pr', 'N', 'Cl']
  • Chemical System: Cl-N-Pr
  • Density: 4.5224716251426225
  • Atomic Density: 0.04063090109049405
  • Unit Cell Volume: 295.3417147523589
  • Molar Volume: 14.821578154487282
  • Full Formula: Pr4 N2 Cl6
  • Reduced Formula: Pr2NCl3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 72
  • Spacegroup Symbol: Ibam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -76.15917881
  • Final energy per atom: -6.346598234166667
  • 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.