Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233439

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-1233439
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Ca', 'Nb', 'Te', 'Cl', 'O']
  • Chemical System: Ca-Cl-Nb-O-Te
  • Density: 3.0755282585295167
  • Atomic Density: 0.030120769902782903
  • Unit Cell Volume: 597.5942865370434
  • Molar Volume: 19.993316171654712
  • Full Formula: Ca1 Nb2 Te4 Cl10 O1
  • Reduced Formula: CaNb2Te4Cl10O
  • Formula Anonymous: ABC2D4E10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -86.52317076
  • Final energy per atom: -4.80684282
  • 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.