Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227690

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-1227690
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ca', 'Nd', 'Mn', 'O']
  • Chemical System: Ca-Mn-Nd-O
  • Density: 4.716843134526767
  • Atomic Density: 0.07916374075052061
  • Unit Cell Volume: 176.84864140162463
  • Molar Volume: 7.607195798109624
  • Full Formula: Ca3 Nd1 Mn2 O8
  • Reduced Formula: Ca3NdMn2O8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -108.97408318
  • Final energy per atom: -7.783863084285714
  • 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.