Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1096415

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-1096415
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Hf', 'Sc', 'Tc']
  • Chemical System: Hf-Sc-Tc
  • Density: 0.8274068746955519
  • Atomic Density: 0.004751755136362117
  • Unit Cell Volume: 841.7942181806845
  • Molar Volume: 126.73508182095586
  • Full Formula: Hf1 Sc1 Tc2
  • Reduced Formula: HfScTc2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -23.36985523
  • Final energy per atom: -5.8424638075
  • 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.