Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200894

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-1200894
  • 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: 32
  • Number of elements: 2
  • Element list: ['Zr', 'As']
  • Chemical System: As-Zr
  • Density: 6.890720281722445
  • Atomic Density: 0.04761635037322527
  • Unit Cell Volume: 672.0380656891679
  • Molar Volume: 12.647211961432172
  • Full Formula: Zr24 As8
  • Reduced Formula: Zr3As
  • Formula Anonymous: AB3
  • Spacegroup Number: 86
  • Spacegroup Symbol: P4_2/n
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -266.28250513
  • Final energy per atom: -8.3213282853125
  • 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.