Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1087505

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-1087505
  • 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: 9
  • Number of elements: 3
  • Element list: ['U', 'Fe', 'B']
  • Chemical System: B-Fe-U
  • Density: 8.884030781842817
  • Atomic Density: 0.11614218065155135
  • Unit Cell Volume: 77.49122626689534
  • Molar Volume: 5.185145247158367
  • Full Formula: U1 Fe2 B6
  • Reduced Formula: U(FeB3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -72.96158753
  • Final energy per atom: -8.10684305888889
  • 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.