Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1020740

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-1020740
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Y', 'Be', 'B', 'O']
  • Chemical System: B-Be-O-Y
  • Density: 2.950314875210361
  • Atomic Density: 0.10017757920643396
  • Unit Cell Volume: 758.652790395227
  • Molar Volume: 6.0114656470089916
  • Full Formula: Y4 Be8 B20 O44
  • Reduced Formula: YBe2B5O11
  • Formula Anonymous: AB2C5D11
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -642.15603886
  • Final energy per atom: -8.449421563947368
  • 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.