Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754710

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-754710
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Sr', 'Ca', 'I']
  • Chemical System: Ca-I-Sr
  • Density: 3.9204739672024225
  • Atomic Density: 0.02175458834387352
  • Unit Cell Volume: 413.70582875380217
  • Molar Volume: 27.682163710976138
  • Full Formula: Sr2 Ca1 I6
  • Reduced Formula: Sr2CaI6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 162
  • Spacegroup Symbol: P-31m
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -31.62733585
  • Final energy per atom: -3.514148427777778
  • 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.