Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1072285

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-1072285
  • 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: 6
  • Number of elements: 4
  • Element list: ['Th', 'B', 'Pt', 'C']
  • Chemical System: B-C-Pt-Th
  • Density: 13.474665746216726
  • Atomic Density: 0.0742374548089015
  • Unit Cell Volume: 80.82173635188481
  • Molar Volume: 8.11199787964432
  • Full Formula: Th1 B2 Pt2 C1
  • Reduced Formula: ThB2Pt2C
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -45.96383744
  • Final energy per atom: -7.6606395733333335
  • 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.