Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1179516

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-1179516
  • 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: 9
  • Number of elements: 4
  • Element list: ['Sc', 'Cu', 'Hg', 'Se']
  • Chemical System: Cu-Hg-Sc-Se
  • Density: 5.942060547674351
  • Atomic Density: 0.04282514427734502
  • Unit Cell Volume: 210.15691019542228
  • Molar Volume: 14.062161054261244
  • Full Formula: Sc1 Cu3 Hg1 Se4
  • Reduced Formula: ScCu3HgSe4
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 215
  • Spacegroup Symbol: P-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -38.99745641
  • Final energy per atom: -4.333050712222222
  • 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.