Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1048246

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-1048246
  • 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: 30
  • Number of elements: 5
  • Element list: ['Y', 'Bi', 'Se', 'Cl', 'O']
  • Chemical System: Bi-Cl-O-Se-Y
  • Density: 5.857363074320882
  • Atomic Density: 0.051012359673910386
  • Unit Cell Volume: 588.0927718649156
  • Molar Volume: 11.805258173696965
  • Full Formula: Y2 Bi6 Se4 Cl2 O16
  • Reduced Formula: YBi3Se2ClO8
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -181.73697148
  • Final energy per atom: -6.057899049333333
  • 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.