Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218307

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-1218307
  • 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: 58
  • Number of elements: 4
  • Element list: ['Ta', 'V', 'Ni', 'B']
  • Chemical System: B-Ni-Ta-V
  • Density: 9.055715170210766
  • Atomic Density: 0.0996811282249842
  • Unit Cell Volume: 581.8553725544892
  • Molar Volume: 6.041405095664439
  • Full Formula: Ta3 V3 Ni40 B12
  • Reduced Formula: Ta3V3(Ni10B3)4
  • Formula Anonymous: A3B3C12D40
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -393.66734901
  • Final energy per atom: -6.787368086379311
  • 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.