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  1. Third-Parties
  2. MatprojStructure
  3. mp-4744

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-4744
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'As']
  • Chemical System: As-Ca-Ni
  • Density: 6.107943722578609
  • Atomic Density: 0.05984695625274669
  • Unit Cell Volume: 83.54643766483152
  • Molar Volume: 10.062568152283623
  • Full Formula: Ca1 Ni2 As2
  • Reduced Formula: Ca(NiAs)2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -26.21324331
  • Final energy per atom: -5.242648662
  • 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.