Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233033

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-1233033
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ca', 'P', 'Br', 'O']
  • Chemical System: Br-Ca-O-P
  • Density: 2.4625750595181914
  • Atomic Density: 0.026240693730470086
  • Unit Cell Volume: 800.2837202286038
  • Molar Volume: 22.949624815014822
  • Full Formula: Ca1 P4 Br12 O4
  • Reduced Formula: CaP4(Br3O)4
  • Formula Anonymous: AB4C4D12
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -92.44118286
  • Final energy per atom: -4.401961088571428
  • 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.