Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568240

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-568240
  • 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: 80
  • Number of elements: 2
  • Element list: ['Zn', 'As']
  • Chemical System: As-Zn
  • Density: 5.422020781169646
  • Atomic Density: 0.04717564869661223
  • Unit Cell Volume: 1695.7901419539983
  • Molar Volume: 12.7653586678342
  • Full Formula: Zn48 As32
  • Reduced Formula: Zn3As2
  • Formula Anonymous: A2B3
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -221.2871027
  • Final energy per atom: -2.76608878375
  • 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.