Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-553914

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-553914
  • 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: 56
  • Number of elements: 6
  • Element list: ['K', 'Cd', 'Cu', 'Se', 'Cl', 'O']
  • Chemical System: Cd-Cl-Cu-K-O-Se
  • Density: 3.7108789200040038
  • Atomic Density: 0.05208656833937762
  • Unit Cell Volume: 1075.1332212005952
  • Molar Volume: 11.561792131825358
  • Full Formula: K2 Cd2 Cu14 Se4 Cl18 O16
  • Reduced Formula: KCdCu7Se2Cl9O8
  • Formula Anonymous: ABC2D7E8F9
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -250.83685445
  • Final energy per atom: -4.47922954375
  • 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.