Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780667

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-780667
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Ca', 'Sb', 'H', 'F']
  • Chemical System: Ca-F-H-Sb
  • Density: 3.2310094370857407
  • Atomic Density: 0.06702319785916945
  • Unit Cell Volume: 1133.935748032984
  • Molar Volume: 8.985158799277004
  • Full Formula: Ca4 Sb8 H8 F56
  • Reduced Formula: CaSb2H2F14
  • Formula Anonymous: AB2C2D14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -384.53100345
  • Final energy per atom: -5.059618466447368
  • 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.