Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-864652

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-864652
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Nd', 'Mn', 'Al', 'S']
  • Chemical System: Al-Mn-Nd-S
  • Density: 4.63485086379559
  • Atomic Density: 0.04531733558170661
  • Unit Cell Volume: 529.598655612228
  • Molar Volume: 13.288823543348338
  • Full Formula: Nd6 Mn2 Al2 S14
  • Reduced Formula: Nd3MnAlS7
  • Formula Anonymous: ABC3D7
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -158.37491931
  • Final energy per atom: -6.5989549712499995
  • 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.