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  1. Third-Parties
  2. MatprojStructure
  3. mp-1018089

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-1018089
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ca', 'Zn', 'Se']
  • Chemical System: Ca-Se-Zn
  • Density: 3.7295300812909122
  • Atomic Density: 0.03410654253827685
  • Unit Cell Volume: 117.27955114508919
  • Molar Volume: 17.656849131633656
  • Full Formula: Ca1 Zn1 Se2
  • Reduced Formula: CaZnSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 115
  • Spacegroup Symbol: P-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -15.86274694
  • Final energy per atom: -3.965686735
  • 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.