Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234266

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-1234266
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 6
  • Element list: ['K', 'Mg', 'Zn', 'H', 'Br', 'O']
  • Chemical System: Br-H-K-Mg-O-Zn
  • Density: 2.6598841315087256
  • Atomic Density: 0.046645750224125086
  • Unit Cell Volume: 964.7181100911116
  • Molar Volume: 12.910373894866336
  • Full Formula: K4 Mg1 Zn4 H16 Br12 O8
  • Reduced Formula: K4MgZn4H16(Br3O2)4
  • Formula Anonymous: AB4C4D8E12F16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -184.29510521
  • Final energy per atom: -4.095446782444444
  • 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.