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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202638

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-1202638
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 39
  • Number of elements: 5
  • Element list: ['Ca', 'H', 'C', 'Br', 'O']
  • Chemical System: Br-C-Ca-H-O
  • Density: 1.3915881066721767
  • Atomic Density: 0.08334666344487592
  • Unit Cell Volume: 467.9251500666724
  • Molar Volume: 7.225413125245191
  • Full Formula: Ca1 H24 C6 Br2 O6
  • Reduced Formula: CaH24C6(BrO3)2
  • Formula Anonymous: AB2C6D6E24
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -200.97312471000004
  • Final energy per atom: -5.1531570438461545
  • 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.