Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197511

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-1197511
  • 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: 74
  • Number of elements: 4
  • Element list: ['Ti', 'Mn', 'B', 'Ru']
  • Chemical System: B-Mn-Ru-Ti
  • Density: 8.786288809261947
  • Atomic Density: 0.08002502602560385
  • Unit Cell Volume: 924.7107270708522
  • Molar Volume: 7.525321838787316
  • Full Formula: Ti18 Mn4 B16 Ru36
  • Reduced Formula: Ti9Mn2(B4Ru9)2
  • Formula Anonymous: A2B8C9D18
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -660.85549814
  • Final energy per atom: -8.930479704594594
  • 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.