Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-866873

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-866873
  • 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: 24
  • Number of elements: 3
  • Element list: ['Ca', 'Sn', 'S']
  • Chemical System: Ca-S-Sn
  • Density: 3.206277982991224
  • Atomic Density: 0.03980420986983819
  • Unit Cell Volume: 602.9512978270699
  • Molar Volume: 15.12940661224707
  • Full Formula: Ca6 Sn4 S14
  • Reduced Formula: Ca3Sn2S7
  • Formula Anonymous: A2B3C7
  • Spacegroup Number: 66
  • Spacegroup Symbol: Cccm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -115.86658598
  • Final energy per atom: -4.827774415833333
  • 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.