Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-24614

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-24614
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 4
  • Element list: ['Be', 'H', 'N', 'F']
  • Chemical System: Be-F-H-N
  • Density: 1.6302913950512257
  • Atomic Density: 0.12162567068831635
  • Unit Cell Volume: 986.6338193317563
  • Molar Volume: 4.9513731154935385
  • Full Formula: Be8 H64 N16 F32
  • Reduced Formula: BeH8(NF2)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -629.67335394
  • Final energy per atom: -5.2472779495
  • 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.