Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214157

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-1214157
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'As']
  • Chemical System: As-Ca-Ni
  • Density: 6.060986688712823
  • Atomic Density: 0.06116938374869864
  • Unit Cell Volume: 343.309000565937
  • Molar Volume: 9.845024407538059
  • Full Formula: Ca5 Ni9 As7
  • Reduced Formula: Ca5Ni9As7
  • Formula Anonymous: A5B7C9
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -108.06833532
  • Final energy per atom: -5.146111205714286
  • 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.