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  1. Third-Parties
  2. MatprojStructure
  3. mp-683943

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-683943
  • 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: 80
  • Number of elements: 5
  • Element list: ['Na', 'Mo', 'C', 'Se', 'N']
  • Chemical System: C-Mo-N-Na-Se
  • Density: 2.998299133683499
  • Atomic Density: 0.06040234977004217
  • Unit Cell Volume: 1324.4517854780163
  • Molar Volume: 9.970043852477422
  • Full Formula: Na16 Mo8 C24 Se8 N24
  • Reduced Formula: Na2MoC3SeN3
  • Formula Anonymous: ABC2D3E3
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -593.6675261
  • Final energy per atom: -7.420844076250001
  • 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.