Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-543031

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-543031
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 5
  • Element list: ['Mn', 'Hg', 'C', 'Se', 'N']
  • Chemical System: C-Hg-Mn-N-Se
  • Density: 3.4145260378179128
  • Atomic Density: 0.04262104610669553
  • Unit Cell Volume: 328.47621724143175
  • Molar Volume: 14.129500118144579
  • Full Formula: Mn1 Hg1 C4 Se4 N4
  • Reduced Formula: MnHgC4(SeN)4
  • Formula Anonymous: ABC4D4E4
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -93.95321254
  • Final energy per atom: -6.710943752857142
  • 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.