Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199480

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-1199480
  • 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: 64
  • Number of elements: 6
  • Element list: ['K', 'Tb', 'H', 'C', 'S', 'O']
  • Chemical System: C-H-K-O-S-Tb
  • Density: 3.3951646691921376
  • Atomic Density: 0.08176000186071788
  • Unit Cell Volume: 782.7788471559369
  • Molar Volume: 7.365631877380589
  • Full Formula: K4 Tb4 H8 C8 S4 O36
  • Reduced Formula: KTbH2C2SO9
  • Formula Anonymous: ABCD2E2F9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -455.96267272
  • Final energy per atom: -7.12441676125
  • 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.