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  1. Third-Parties
  2. MatprojStructure
  3. mp-531600

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-531600
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 3
  • Element list: ['Na', 'B', 'Se']
  • Chemical System: B-Na-Se
  • Density: 3.3237292266412997
  • Atomic Density: 0.0408163581172788
  • Unit Cell Volume: 3331.997421456058
  • Molar Volume: 14.754233444092224
  • Full Formula: Na24 B40 Se72
  • Reduced Formula: Na3B5Se9
  • Formula Anonymous: A3B5C9
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -647.34654174
  • Final energy per atom: -4.7599010422058825
  • 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.